International Journal of Hydrogen Energy 51 (2024) 1130–1141

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International Journal of Hydrogen Energy

journal homepage: www.elsevier.com/locate/he

Effects of the wall temperature on the boiling process and the molecular
dynamics behavior of the liquid hydrogen on a flat aluminum wall
Xiaodan Liu a, Yusong Yu a, *, Chaoran Hou a, Jiawei Ding b
a
Hydrogen Energy and Space Propulsion Laboratory (HESPL), School of Mechanical, Electronic and Control Engineering, Beijing Jiaotong University, Beijing, 100044,
China
b
Xi’an Aerospace Propulsion Test Technique Institute, Xi’an, 710100, China

A R T I C L E I N F O A B S T R A C T

Handling Editor: Ibrahim Dincer
Understanding the nucleation mechanism and boiling heat transfer characteristics of liquid hydrogen is a key
issue in the development of liquid hydrogen storage systems. However, the current methods of experimental and
mesoscopic or macroscopic scale continuous flow simulations suffer from the problems of large study scales and
undetermined initial boundary conditions. The purpose of this study is to reveal the bubble nucleation mecha­
nism and bubble development process of liquid hydrogen on the surface of heating plate at the molecular scale,
and to investigate the effect of different heating plate temperature on bubble growth, during thin film boiling. In
this research, molecular dynamics simulation is used to combine molecular position distribution with energy
analysis and explain the molecular behavior. The effect of heating temperature on different phase transition
stages of liquid hydrogen is also investigated by varying the heating surface temperature. In this study, the
bubble nucleation, bubble development and merging of liquid hydrogen on the heating surface were successfully
observed. It is shown that increasing the heating temperature has a small effect on the bubble growth rate and
liquid layer thickness in the nucleation boiling stage, and mainly affects the gas film growth rate in the film
boiling stage. The bubbles are extremely unstable at the initial stage of generation. Within 1 fs of the first
appearance of bubbles, which are associated with random micro-pits caused by thermal motion of solid atoms,
bubbles move on the surface of the heating plate. This study found a phenomenon that bubbles firstly generated
and then disappeared. This paper provides a new idea for the nucleation mechanism and boiling heat transfer
study of liquid hydrogen. Moreover, it provides a solution to the problems of liquid hydrogen phase change
research.

1. Introduction At room temperature and atmospheric pressure, liquid hydrogen has

The increasing prominence of global environmental issues has driven
countries to promote the transformation of their energy structures to
clean fuels. With the advancement of science and technology, the clean
energy industry, represented by the hydrogen energy industry, has been
booming. As a clean and efficient renewable energy source, hydrogen
energy has been attracting more and more attention in the world. The
application fields of hydrogen are extremely wide. Hydrogen can be
used as a power source, such as cathode fuel for fuel cell vehicles [1–6],
and fuel for aerospace propulsion systems [7–10]. Hydrogen can also be
used as a coolant for various applications, such as cold neutron
moderator materials for large superconducting magnets and scattered
neutron sources [11].
a density of about 800 times that of gaseous hydrogen. It also has high
gravimetric and volumetric efficiencies. Therefore, liquid hydrogen is
currently the main form of large-scale transport and storage of energy.
As a cryogenic fluid, liquid hydrogen boils at about 20.3 K under at­
mospheric pressure. Since the storage and transportation processes of
liquid hydrogen are particularly sensitive to heat leakage [12–15],
bubble nucleation and boiling heat exchange phenomena of liquid
hydrogen are particularly likely to be encountered.
Driven by the demand for high-temperature superconductivity and
aerospace exploration, the problems related to the boiling and heat
transfer of liquid hydrogen have received continuous attention. Many
experimental studies of liquid hydrogen boiling and heat transfer pro­
cesses have been reported in the literatures. Class et al. [16] gave

* Corresponding author.
E-mail address: ysyu@bjtu.edu.cn (Y. Yu).

https://doi.org/10.1016/j.ijhydene.2023.11.073
Received 27 March 2023; Received in revised form 29 October 2023; Accepted 5 November 2023
Available online 15 November 2023
0360-3199/© 2023 The Authors. Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC. This is an open access article under the CC BY-NC-ND
license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
X. Liu et al.
experimental data on the boiling heat exchange of liquid hydrogen over
a large plane under different conditions. Furthermore, they analyzed
previous experimental data on hydrogen in the literatures. The results
showed that these heat transfer data are not very consistent. This may
indicate that obtaining boiling curves for liquid hydrogen is challenging,
due to the lack of reliable experimental data. Seader et al. [17]con­
ducted an extensive study on the heat transfer of liquid hydrogen and
reviewed the existing theoretical methods and experimental data for
predicting boiling phenomena. Shirai et al. [18] used the experimental
methods to investigate the heat transfer from a flat plate facing upward
immersed in liquid hydrogen pool. They obtained the pressure corre­
sponding to the maximum critical heat flux. Shiotsu et al. [19] investi­
gated the transient heat transfer characteristics of boiling in a liquid
hydrogen pool under saturated and subcooled conditions. They analyzed
a flat plate heater with a 5 mm in width, 60 mm in length and 0.5 mm in
thickness. The results show that the, transient CHF was higher for higher
degree of subsoiling condition. The application of liquid hydrogen
usually requires an adequate pre-cooling operation. Moreover, different
heat transfer mechanisms, including film boiling, transition boiling and
nucleate boiling, successively dominate the cooling process. Available
studies showed that film boiling plays a dominant role in the cooling
process. The temperature decrease caused by film boiling is 95.5 % of
the total cooling [20].
Some scholars have studied the liquid hydrogen boiling problem
using a two-phase flow simulation method based on the continuity
assumption. Wang et al. [21] developed a mathematical model of liquid
hydrogen film boiling using the volume-of-fluid method (VOF) com­
bined with Lee’s phase transition model. It was shown that the increase
in the size of the bubbles released from the undulating gas-liquid
interface led to a decrease in the heat transfer performance. Through
experiments and RANS-VOF simulation method, Kazuma et al. [22]
found that pressure recovery caused by boiling delay occurs in liquid
hydrogen at the early stage of tank unloading.
Above studies provide valuable results for the study of liquid
hydrogen boiling mechanism. However, most of the current studies on
liquid hydrogen phase change and boiling problems use experimental
and mesoscopic or macroscopic continuous flow simulations. The scale
of experimental objects is usually large, and the operation is hazardous.
The experimental phenomena need to be combined with nucleation
theory for a convincing explanation. As well as, the phase change model
used in CFD simulations needs to provide initial boundary conditions for
bubble nucleation, such as the initial number and diameter of bubbles.
The bubble growth rate in the phase change model also needs to be
determined.
Molecular dynamics simulations are an effective method to study the
bubble nucleation mechanism and to determine the bubble growth rate.
The method can simulate the microscopic motion behavior at the mo­
lecular scale. The microscopic and macroscopic properties of the system
can be obtained by performing statistics on the molecular states. The
microscopic process of boiling phase transition has been studied by
many scholars using molecular dynamics methods. Hens et al. [23]
investigated bubble nucleation on the surface of smooth substrates at
inhomogeneous temperatures. The results showed that bubble nucle­
ation could be observed in the region with higher temperature.
Nagayama et al. [24] investigated the bubble nucleation behavior at the
nanoscale. The results showed that the nucleation behavior of bubbles
was significantly different on smooth substrates with different wetta­
bility. Furthermore, they found that the Yang-Laplace equation is not
applicable at the nanoscale. Maruyama et al. [25] successfully observed
nucleation at the wall surface by changing the interfacial wettability at
the nanoscale. Yamamoto et al. [26] studied the initial stages of bubble
nucleation on smooth substrates. The initial stages of bubble nucleation
on smooth substrates with inhomogeneous superheat and surface
wettability were studied, respectively. Under these two conditions,
bubble nucleation was successfully generated near the substrate. In the
vicinity of the substrate, the nucleation time was related to the
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International Journal of Hydrogen Energy 51 (2024) 1130–1141
wettability and superheat of the substrate. The bubble nucleation pro­
cess of liquid argon at different temperatures and wettability surfaces
was investigated by Zhou et al. [27]. It was found that at lower wall
temperatures, bubbles tended to nucleate first in the hydrophobic part of
the wall. However, as the wall temperature increases, the position of
bubble nucleation gradually moves from the hydrophobic region to the
hydrophilic region. Chen et al. [28]used a molecular dynamics approach
to analyze the nucleation position of liquid argon. They found that
bubble nucleation first forms in the groove region. This conclusion is
consistent with the classical non-homogeneous nucleation theory. In
addition to studying monatomic molecule workings, such as argon,
molecular dynamics simulation (MDS) method is also a powerful tool to
study the phase transition processes of polyatomic molecules such as
water at the nanoscale [29–32].
Some scholars have used molecular dynamics methods to study
hydrogen. Jiang et al. [33] studied the storage of molecular hydrogen in
a novel 3D carbon structure – pillared graphene bubble system under
various environments using molecular dynamics (MD) method。Fang
et al. [34] studied hydrogen permeation behavior in liner polymer ma­
terials of Type IV hydrogen storage vessels using the Materials Studio
(MS) software.
Unlike the monatomic molecule of argon, the hydrogen molecule is
diatomic molecular. It has 3 degrees of freedom at low temperature and
5 at room temperature. Since hydrogen atom is the smallest atom with a
diameter of 0.1 nm. Furthermore, its minimum radius of electron or­
bitals is only 0.053 nm. The van der Waals forces of hydrogen molecules
have a small range of action. The above properties of hydrogen lead to
the boiling characteristics of liquid hydrogen may be different from
other liquids. At present, there is a lack of molecular dynamics simula­
tion studies for liquid hydrogen boiling. This has led to a lack of insight
into the boiling mechanism of liquid hydrogen.
It has been shown that the molecular dynamics approach provides
new ideas for the study of liquid hydrogen phase nucleation and bubble
development. Therefore, in this study, molecular dynamics method was
used to investigate the bubble nucleation, development and boiling
phenomenon of liquid hydrogen under different heating temperatures.
The boiling process of liquid hydrogen studied in this research is the
process from the beginning of heating to the formation of film boiling.
Our study mainly observed the bubble nucleation positions and bubble
kinetic behaviors.
The structure of this paper is as follows. In Section II, the computa­
tional model used for molecular dynamics simulations and the detailed
computational parameters are presented. Section III focuses on the ef­
fects of different heating temperatures on the bubble nucleation,
development and boiling phenomenon of liquid hydrogen, as well as the
surface morphology of the heated plate. In this section, the paper firstly
observes the effects of different heating temperatures from the macro­
scopic perspective of molecular distribution. In addition, the liquid
hydrogen boundary surfaces are extracted by Matlab and Ovito to
observe the bubble morphology. Then, in this part, the average kinetic
energy, potential energy, and total energy in the computational domain
are counted. By comparing the difference in energy distribution along
the Z-direction, the nucleation of the liquid hydrogen phase on the
heated surface and the bubble development are then investigated.
Finally, this part correlates the location of bubble formation on the
heated surface with the heated surface morphology.
2. Simulation system and method
2.1. Simulation system
Fig. 1 shows the simulation system’s initial configuration and heat
transfer schematic. As shown in Fig. 1 (a), the computation is a cubic box
with a size of 9.75 nm × 9.75 nm × 45 nm in three dimensions,
respectively. The length in the Z direction is set large enough to ensure
the accuracy and reasonableness of the simulation results. Periodic
X. Liu et al.
Fig. 1. Simulation system set-up. The liquid hydrogens are colored red. The
solid atoms are colored blue. (For interpretation of the references to color in
this figure legend, the reader is referred to the Web version of this article.)
boundary conditions are applied in X and Y directions. In order to make
the simulation more reasonable, the top of the Z-direction is set as a
reflecting wall. The molecules are reflected from the top boundary
without any energy and momentum loss. The simulation box has three
parts: substrate region, liquid region and vapor region. The aluminium
(Al), colored light blue in Fig. 1, is chosen as the metal substrate, because
it is widely used in the hydrogen storage. Five layers of aluminium atoms
are placed with the arrangement of face-centered cubic structures (FCC)
with a lattice constant of 0.405 nm as the smooth surface bottom wall.
51,329 hydrogen molecules are arranged on the substrate surface to
form a liquid hydrogen film with a macroscopic density of 0.206 g/cm 3.
The thickness of the liquid hydrogen layer is about 8.6 nm. According to
the available studies [35–37], this research belongs to thin liquid film
boiling.
Due to the kinetic energy of the hydrogen molecules, some of the
hydrogen molecules in the liquid film escape to the upper region to form
gaseous hydrogen during the simulation of the thermodynamic equi­
librium process. It is noteworthy that the bottom five layers of
aluminium atoms are fixed to ensure that the solid wall is not deformed
or shifted. The upper five layers of aluminium atoms are heated as a heat
source, i.e., a temperature control layer [38], whose temperature is
controlled by a Langevin thermostat [39].
2.2. Potential models
A simple embedded-atom method (EAM) potential is conducted to
describe the potential between aluminium atoms. The interaction po­
tential between hydrogen moleculers and aluminium atoms is described
by the Lennard-Jones (L-J) potential [40]. The potential energy is
expressed as follows:
[( ) ] Table 1
σ 12 (σ)6
φ(r)= 4ε − (1)
r r
√̅̅̅̅̅
εa− b = εa εb (2)
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International Journal of Hydrogen Energy 51 (2024) 1130–1141
σa + σb
σ a− b = (3)
2
where ε and σ denote the energy parameter and length parameter,
respectively. The subscripts a and b represent different types of atoms.
εa− b and σa− b are calculated by Eqs. (2) and (3) based on the Lorentz-
Berthelot combining rule [41]. The values of Lennard-Jones parame­
ters for H–H, Al–H are listed in Table 1.
The contact angles of the hydrogen droplet on the Al plate is 4.91◦ ,
which is shown in Fig. 2. According to experimental test data, the con­
tact angle of liquid hydrogen on Al6061 is between 0◦ and 4◦ [42].
The simulations are carried out by a large-scale atomic/molecular
massively parallel simulator (LAMMPS) [44], and the simulation
configuration is visualized by the OVITO software [45]. Two simulation
steps are required. First, a 500 fs equilibrium simulation with the tem­
perature of 20 K is conducted in the canonical ensemble (NVT). Then,
the substrate temperature is raised to specified temperature by a Lan­
gevin thermostat, and another 26 fs nonequilibrium simulation is con­
ducted to study the bubble nucleation process of liquid hydrogen (LH2)
in the microcanonical ensemble (NVE). During both simulations, the
position and velocity of each atom are updated every 0.0001 fs by a
Velocity-Verlet algorithm [46].
3. Results and discussion
The description accuracy of the force fields of H2 is validated. In a
liquid hydrogen simulation system, the density of the liquid phase re­
gion in the equilibrium stage in 20 K and 0.1 MPa is 70.301 kg/m3.
Compared to the saturated liquid density value of H2 at the same tem­
perature and pressure condition from the NIST, the relative deviation is
1.37 %. The simulation result is in good agreement with the experi­
mental data. Therefore, the force field used in this study can describe the
H2 system.
3.1. The distribution and migration of the LH2 molecules during boiling
In this section, the boiling phenomenon of the LH2 on the smooth hot
wall at temperatures ranging from 100 K to 200 K were studied. In order
to analyze the spatial distribution of the number of hydrogen molecules,
the number of hydrogen molecules in the vertical direction (Z-direction)
in the calculation domain was counted. The specific statistical steps are
1) partitioning the computational domain along the z-direction with a
thickness of 0.25 Å, and 2) counting the total number of hydrogen
molecules in each zone within each 1 fs. The statistics of the number of
hydrogen molecules in z-direction when the liquid hydrogen is heated at
a wall temperature of 100 K for 26 fs are shown in Fig. 3. In order to
better understand the correlation between the spatial distribution and
the number distribution of hydrogen molecules under the hot wall sur­
face, the spatial distribution of hydrogen molecules at 26 fs is placed on
the left side of the hydrogen molecule number curve. The results shown
that a gaseous hydrogen layer was generated below the liquid hydrogen
at the current moment. Combined with the hydrogen molecule number
curve (the right half of Fig. 2), it can be seen that the number of
hydrogen molecules in z-direction can better quantify the density of
hydrogen molecules at different heights. This is important for dis­
tinguishing the gas-hydrogen and liquid-hydrogen distributions and
analyzing the boiling state.
The wall temperature can have a significant effect on the boiling
nucleation process of liquids [47]. According to the classical nucleation
Lennard-Jones parameters for H–H, Al–H.
Interaction type ε/eV σ/Å
H–H 2.87 0.0025162 [43]
Al–H 2.75 0.01835
X. Liu et al.
Fig. 2. Equilibrium wettability contact angle at solid-liquid interface.
Fig. 3. The distribution of hydrogen molecules (the left half) and the number of
the hydrogen molecules along the z-direction (the right half) with the wall
temperature of 100 K at 26 fs.
theory (CNT), when a liquid is heated up by high temperature wall
heating, the thermal motion of molecules intensifies. When the molec­
ular kinetic energy exceeds the critical potential energy barrier, the
bubble nucleation process is activated [48]. In this study, the heating
temperature of the solid wall was set to 100 K, 125 K, 150 K, 175 K and
200 K, respectively. The results of the spatial distribution of hydrogen
molecules in the computational domain at different wall temperatures
and moments are shown in Fig. 4. According to the law of spatial dis­
tribution of hydrogen molecules at different moments, it is known that
the boiling process of liquid hydrogen is divided into three stages, i.e.,
nuclear boiling, transition boiling and film boiling processes. In some
areas near the wall, the liquid hydrogen first undergoes the phase
change and form tiny bubble nuclei. This phenomenon will be discussed
in detail in section 3.3. During the bubble nucleation stage, the height
change of the upper surface of liquid hydrogen is not obvious. Subse­
quently, the number of hydrogen molecules with relatively sparse den­
sity between the liquid hydrogen and the solid wall surface gradually
increases, indicating that the bubbles below the liquid hydrogen grad­
ually increase in size. The liquid hydrogen molecules are lifted up by the
gas hydrogen molecules that gradually phase change and vaporize due
to the continuous absorption of high kinetic atomic energy from the hot
wall.
References [36,37] very similar to the simulation system in this
paper were chosen to compare the boiling phenomenon of hydrogen
with that of argon. It was found that the molecular behavior of hydrogen
molecules is very similar to that of argon atoms during boiling, as seen
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International Journal of Hydrogen Energy 51 (2024) 1130–1141
Fig. 4. The spatial distribution of hydrogen molecules in the computational
domain at different wall temperatures from 6 fs to 26 fs. From (a) to (e)
correspond in turn to wall temperatures from 100 K to 200 K.
from molecular snapshots. Near the heated walls within the simulated
system, sporadic nuclei of bubbles are first generated, and as the bubbles
grow and merge, they eventually form a gas film.
Fig. 5 shows that the distribution of hydrogen molecules at the wall
temperature of 200 K and the number of the hydrogen molecules along
the z-direction under the different wall temperatures during the boiling.
The aluminum wall thickness in z-direction is from 0 to 20 Å.
At the 6fs moment, no visible bubbles can be seen in the molecular
snapshot. However, the molecular number curve shows that the density
of the liquid hydrogen layer near the heated walls decreases. The dif­
ferences in molecular distribution in the calculated region are small for
different wall temperatures in the 6 fs-8 fs time range. The molecular
number curves overlap well. At the same time, it can be found that the
density of the liquid hydrogen layer near the heated wall decreases
further. This is due to the fact that at the beginning of heating, the ki­
netic energy of liquid hydrogen molecules increases, but does not
completely break the potential energy limit. As a result, bubbles are not
formed stably.
Starting from 10 fs, distinct isolated bubbles can be observed near the
heated walls in the molecular snapshot. At the same time, the number of
molecules near the heated walls decreases further. At 10 fs − 16 fs time,
the bubbles undergo growth and merging. However, at this stage, a
complete gas film is not formed on the surface of the heated wall surface.
At the same time, the difference between the different heating temper­
atures gradually becomes apparent as the bubbles have been formed
stably. The higher the wall temperature the faster the growth rate of
bubbles. This is reflected in the graph of the molecular number distri­
bution, where the peak in the number of hydrogen molecules is shifted
X. Liu et al.
Fig. 5. The distribution of hydrogen molecules (the top left, placed horizon­
tally) and the number of the hydrogen molecules along the z-direction. The
horizontal coordinate is the height in the z-direction of the computational
domain shown in Fig. 1. The vertical coordinate is the number of
hydrogen molecules.
to the right by a distance.
It can be observed at 20 fs moments that the molecular number near
the hot wall surface approaches a value of 0. This represents the for­
mation of a stable gas film. In the 20 fs-26 fs time range, it can be
observed that the heating temperature has a more pronounced effect on
the growth of the gas film. The height of the liquid hydrogen layer in the
Z-direction at 100 K heating temperature is significantly lower than that
at 200 K And there is a positive correlation between the height of the
liquid hydrogen layer in the Z-direction and the heating temperature.
All in all, some of the hydrogen molecules are attached to the wall
surface by the attractive force between the aluminum atoms and the
hydrogen molecules. As time progresses, the number of attached
hydrogen molecules gradually decreases and the difference in hydrogen
molecule number distribution in z-direction at each wall temperature
condition gradually increases. As the temperature of the wall increases,
the height of liquid hydrogen lifted by the bubbles gradually increases.
The number of gas-hydrogen molecules between the wall surface and the
liquid hydrogen increases gradually along the z-direction. The hydrogen
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International Journal of Hydrogen Energy 51 (2024) 1130–1141
molecules in the region close to the wall are subjected to high kinetic
energy aluminum atoms and receive the largest kinetic energy incre­
ment [49], resulting in the lowest number or molecular density of
hydrogen molecules. The ratio of maximum and minimum boiling gas
hydrogen molecule number is close to 6, which value varies weakly
under different wall temperature conditions. During molecular dy­
namics simulations, it is difficult to clearly delineate the gas-liquid
interface. This is because there is an interfacial region between the
liquid and the gas, which is continuous in density and composition. This
can also be observed in Fig. 5. In this research, the region where the
number of molecules accounts for 10%–90 % of the number of molecules
in the liquid layer region is considered as the gas-liquid interface region
[50], as shown in Fig. 6.
In order to study the variation of hydrogen temperature, a statistical
region (marked in green in Fig. 7) is created. The region of 10 Å thick­
ness above the heated wall was taken as the statistical region. As can be
seen in Fig. 7, the temperature variation in the statistical region is
roughly divided into four stages starting from the initial heating stage: a
smooth and slow increase stage, a fast increase stage, a fluctuating and
slow increase stage, and a stable stage. These four stages correspond to
the liquid hydrogen heat absorption stage, the isolated bubble genera­
tion stage, the bubble merging stage, and the stable gas film formation
stage, respectively. This coincides with the results in Fig. 5. It is observed
that the temperature variation pattern is similar in the monitoring area
of the wall heating temperature 100 K–125 K. The temperature variation
pattern is similar for the statistical region with the wall heating tem­
perature range of 150 K–200 K. The following is an example of the sit­
uation at 200 K wall surface temperature for analysis. Below 125 K
temperature, the temperature in the statistical region rises slowly and
steadily. During this phase, the liquid hydrogen molecules in the sta­
tistical region continuously absorb heat, but no bubbles are produced. In
the temperature range of 125 K–250 K, the temperature in the statistical
region rises rapidly and more smoothly. This is due to the fact that, at the
beginning of bubble generation, the bubbles are all isolated, which
makes the molecular number in the statistical region change more
steadily. In the temperature range of 250 K–300 K, the temperature in
the statistical region increases slowly and fluctuates widely. This is due
to the large bubble size and the merging and movement between bub­
bles. This leads to sharp fluctuations in the number of molecules in the
statistical region, which in turn leads to large fluctuations in the tem­
perature. Finally, the temperature in the statistical region remains stable
at about 360 K. At this point, the statistical region is completely gaseous.
At this point, the hydrogen molecules in the statistical region are
Fig. 6. Illustration for the interface thickness, 200 K at 20fs.
X. Liu et al.
Fig. 7. The location of the statistical area and the pattern of tempera­
ture change.
completely gaseous hydrogen. In this study, the critical boiling tem­
perature is considered to be the temperature at which isolated bubbles
begin to be steadily generated, which is around 100 K.
When comparing the temperatures of hydrogen and argon in the
statistical region, it was found that the pattern of temperature variation
with heating time was essentially the same in the region close to the
heated wall. However, the difference lies in the temperature required
and the time spent to enter the different stages. According to Hu et al.
the start time for the rapid vaporization of argon after entering the
membrane boiling is 4.5 fs and the start temperature is 134 K (case1 in
reference) [47]. In this study, however, the start time for the rapid
vaporization of hydrogen after entering the membrane boiling is 12 fs
and the start temperature is 300 K. It is suggested that the difference may
be due to the fact that hydrogen is a diatomic molecule and therefore
higher potential energy limits need to be broken during the phase
transition.
3.2. Evolution of the gas-liquid interface during boiling
The results of the molecular dynamics calculations contain only in­
formation about the individual molecules and do not include the gas-
liquid interface distribution. In this study, the statistical results of the
spatial molecular number density at the gas-liquid interface using
Matlab software are interpolated and displayed with the aid of ovito
software. Datta et al. investigated the nucleation of nanobubbles on
hydrophilic and hydrophobic surfaces using a similar approach [51].
Fig. 8 shows the evolution of liquid hydrogen boiling and the gas-liquid
Fig. 8. The evolution of liquid hydrogen boiling and the gas-liquid interface (blue surface) at a wall temperature of 100 K from 3 fs to 24 fs.
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International Journal of Hydrogen Energy 51 (2024) 1130–1141
interface at a wall temperature of 100 K from 3 fs to 24 fs. Between 3.2 fs
and 4 fs, the gas-liquid interface appeared on the surface of the
high-temperature wall. The locations of the gas-liquid interface pro­
jections are somewhat random. The number of gas-liquid interfacial
bumps increases from 4.4 fs. Between 4.4 fs and 5.0 fs, the small
gas-liquid interfacial bumps merge into larger bumps at the heated
surface. The gas-liquid interface raised structures continue to merge
with each other as the heating time increases. Between 5.0 fs and 5.6 fs,
the gas-liquid interface increases in the z-direction in the region of
formation, but instead of entering the liquid hydrogen layer, it has been
persistently retained above the heated wall. This microscopic phenom­
enon is consistent with the results of the nucleation cell boiling exper­
iment conducted by WARRIER et al. on the ISS [52]. At 8.0 fs, the
gas-liquid interface near the heated wall surface begins to flatten out and
move in the Z direction. The results show that the gas-liquid surface at
the microscopic level is not planar and there is a certain concave and
convex microstructure. The surface morphology is influenced by the
local hydrogen molecule motion state. A non-vaporization molecular
layer tightly attached to the wall surface is observed. The phenomenon is
also described in the literature [53].
In this study, the volume of the gas phase region and the area of the
gas-liquid interface were counted in the time range of 2 fs - 26 fs, as
shown in Fig. 9 (a) and (b). The volume of the gas phase region rises
rapidly in the time range 2 fs - 6 fs and reaches a maximum at the 6 fs
moment. It can be observed that the value of the area of the gas-liquid
interface also increases rapidly in the same time range. At the early
stage of bubble formation, the bubbles mostly exist independently and in
large numbers, and their volume grows rapidly after heat absorption,
leading to a rapid increase in the volume of the gas-phase region and the
area value of the gas-liquid interface. In the time range of 6 fs - 20 fs,
there is a small decrease in the volume of the gas phase region. At the
same time, the area value of the gas-liquid interface decreases slowly.
This is due to the merging of bubbles during the bubble growth process.
In the time range of 20 fs - 26 fs, there is an increasing trend in the
volume value of the gas-phase region. At the same time, there is a ten­
dency for the area value of the gas-liquid interface to reach a plateau.
This is due to the fact that, at this stage, a more stable gas film is formed
by the merging between the bubbles. These changes coincide with the
results in Fig. 4. It was found that the volume of the gas phase region and
the area of the gas-liquid interface were less sensitive to the heating
temperature.
3.3. The molecular kinetic and potential energy during boiling
In order to study the heat transfer phenomena during the nucleation
X. Liu et al.
Fig. 9. The change pattern of gas phase region volume (a) and gas phase region
surface aera (b).
and development of liquid hydrogen bubbles, the molecular kinetic
energy, potential energy, total energy, and molecular number distribu­
tions along the z-direction in the computational domain under the
nucleation boiling and membrane boiling stages, as well as the tem­
perature distribution cloud of the computational domain, are calculated
in this section. Fig. 10 shows the molecular number and energy distri­
bution along the z-direction of the computational domain for different
heating temperatures at heating 6 fs. The kinetic energy distribution of
the computational domain along the Z-direction can be roughly divided
into four regions: the heated plate region, the gas layer region, the liquid
layer region, and the upper vapor region. The kinetic energy stabilizes
around 0.017 eV in the heated plate region from 0 to 20.25 Å. There is a
sudden increase in kinetic energy at 20.25 Å-25 Å. The reason for the
decrease in the number of molecules and the rapid increase in kinetic
energy in this region may be that the heating surface is in a nucleated
boiling state at this moment, but the existence of an unevaporated liquid
layer on the heating surface is the cause. The liquid layer away from the
heating surface is relatively less bounded by the potential energy of the
heating plate, so the molecular kinetic energy is higher. The molecular
kinetic energy in the liquid hydrogen region at the height of 25 Å to 115
Å decreases and finally stabilizes at about 0.005 eV. Due to the wide
range of motion and small constraints of gaseous molecules, the mo­
lecular kinetic energy in the vapor region of 115 Å to 450 Å fluctuates
considerably. Fig. 10 (c), (d), (e) and (f) show the results of potential
energy and total energy distribution in the calculated domain at each
heating wall temperature. The law of change of potential energy dis­
tribution in the calculation domain is very similar to the law of change of
1136
International Journal of Hydrogen Energy 51 (2024) 1130–1141
total energy distribution. Since the metal potential energy and total
energy in the heated plate region are much larger than the molecular
potential energy and total energy in the gas and liquid phase regions, it
is difficult to see the difference in the overall potential energy and total
energy distribution diagram of the computational domain, so the region
of 20.25 Å to 450 Å in the z-direction is taken out separately to study the
potential energy and total energy changes in the gas and liquid phase
regions. The molecular potential energy in the 20.25 Å to 25 Å region
decreases approximately linearly from − 0.027 eV to − 0.007 eV. This is
due to the fact that there is still an ungasified liquid layer between the
heating plate in the bubble domain during the nucleation boiling stage,
and the molecules far from the surface of the heating plate are subject to
lower potential energy binding and higher gasification. However, the
potential energy at 25 Å does not drop to 0 eV because no gas film is
formed at this time and the number of molecules in the tangent region is
still high. In the region of 25 Å to 125 Å is the liquid layer region, where
25 Å to 50 Å is the gas-liquid interface from the bubble region to the pure
liquid phase, the molecular density gradually increases along the z-di­
rection, and the average potential energy gradually increases in the
negative direction to − 0.024 eV. In the region of 50 Å to110 Å is the
stable liquid layer region, the average potential energy is stable at
− 0.024 eV. 110 Å-125 Å is the gas-liquid interface between the liquid
layer and the vapor layer, the average potential energy linearly de­
creases from − 0.024 eV to 0 eV. The mean potential energy decreases
linearly from − 0.024 eV to 0 eV. 125 Å-450 Å is the vapor region, where
the mean potential energy remains stable at 0eV. The negative spikes in
the mean potential energy at 230 Å and 440 Å are due to the presence of
droplet hydrogen molecular clusters at this location.
The higher the wall temperature, the more intense the phase change
and heat transfer. As a result, the number of hydrogen molecules at
various heights within the bubble region decreases (meaning the
hydrogen gas density inside the bubble decreases). As the wall tem­
perature increases, the potential energy of hydrogen molecules within
the bubble region decreases. This is because as the temperature rises, the
kinetic energy of the molecules inside the bubble increases, causing the
average distance between the molecules to increase and weakening the
gravitational forces. Since the molecular potential energy is related to
the intermolecular distance, the potential energy decreases.
Fig. 11 shows the distribution of the number of molecules, kinetic
energy, potential energy and total energy in the calculated domain for
different heating temperatures at 26 fs. The kinetic energy is stable at
about 0.017 eV in the region of the heated plate at 0 to 20.25 Å. The
reason for the sudden increase in kinetic energy at 20.25 Å to 25 Å,
where the number of molecules decreases and the kinetic energy in­
creases rapidly, is that although the gas film layer has been generated
under the inscription and is in the state of film boiling, some hydrogen
molecules are bound by intermolecular forces to form a gas-solid
interface with a certain thickness on the surface of the heating plate
due to the LJ potential energy between aluminum atoms and hydrogen
molecules, and the hydrogen molecules in the interface away from the
heating surface have a higher kinetic energy because they are weaker
bound. The kinetic energy of the hydrogen molecules in the interface far
from the heating surface is larger because of the weaker bonding. The
25 Å to 140 Å region is the gas film region, and the kinetic energy
gradually decreases and fluctuates along the increase of z-coordinate in
the region, and the potential energy increases a little and changes more
gently, and the total energy shows a decreasing trend. Corresponding to
the molecular number change in (b), the gas film region at 100 K–200 K
heating temperature is roughly 25 Å to 100 Å, 25 Å to 110 Å, 25 Å to 115
Å, 25 Å to 135 Å, 25 Å to 140 Å. The molecular number in the gas film
region has a small increase along the z-direction, while the kinetic en­
ergy decreases, the potential energy increases, and the total energy de­
creases. The 25 Å to 140 Å region is the gas film region, and the kinetic
energy gradually decreases and fluctuates along the increase of z-coor­
dinate in the region, and the potential energy increases a little and
changes more gently, and the total energy shows a decreasing trend.
X. Liu et al.
Fig. 10. The molecular number and energy distribution along the z-direction of the computational domain for different heating temperatures at heating 6 fs. (d) and
(f) are obtained by amplifying the linear parts in (c) and (e).
There is a small increase in the number of molecules along the z-direc­
tion in the gas film region, while the kinetic energy decreases, the po­
tential energy increases, and the total energy decreases due to the fact
that the hydrogen molecules close to the liquid layer are bound by the
molecular potential energy within the high-density liquid layer. 140 Å to
240 Å is the liquid layer region, in which the molecular number and
average potential energy along the z-direction increase rapidly from 10,
0.002 eV–240 eV, − 0.017 eV, and this part is considered as the gas-
liquid interface on the bubble side; then the molecular number and
average potential energy increase slowly to a maximum of 300, -0.024
eV, and this part is considered as the liquid layer; finally the molecular
number and average potential energy decrease rapidly and Finally, the
number of molecules and the average potential energy drop rapidly and
remain stable around 0 eV. This part is considered as the vapor-liquid
interface. The kinetic energy in the liquid layer region changes along
the z-direction with a logarithmic curve close to the bottom less than 1
eV, and gradually approaches 0 eV. From 240 Å to 450 Å is the upper
vapor region, where the average molecular number and average po­
tential energy are close to 0 eV, and the kinetic energy and total energy
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International Journal of Hydrogen Energy 51 (2024) 1130–1141
show local fluctuations.
3.4. Wall micro-pits and initial bubble nucleation due to thermal motion
of wall atoms
The wall atoms change their ideal atomic arrangement structure at
the initial moment under their own thermal motion, which can lead to a
random wall microstructure. Fig. 12 shows the results of liquid hydrogen
boundary morphology, aluminum atomic arrangement on the heating
plate surface, heating plate temperature and stress distribution at 4 fs
with the heating temperatures of 100 K, 125 K, 150 K, 175 K and 200 K.
The results of the wall micromorphology show that the atomic
arrangement is not the same at different heating temperatures. Micro-
bumps and micro-pits are present in localized areas. This microscopic
rough state due to the thermal motion of the atoms cannot be avoided.
Since there is less bubble formation at the beginning of heating and most
of the liquid hydrogen is in direct contact with the heating surface, the
micromorphology of the solid wall surface can be reflected by the
morphology of the contact surface between the hydrogen atoms and the
X. Liu et al.
Fig. 11. The molecular number and energy distribution along the z-direction of the computational domain for different heating temperatures at heating 26 fs.
solid wall surface. The present study conducted a statistical analysis of
the temperature distribution on the surface of aluminum. The method
for identifying aluminum atoms located in the surface region is illus­
trated in Fig. 13. If a hydrogen molecule exists within a specific radius
spherical region with the aluminum atom’s center as the sphere’s center,
it indicates that the aluminum atom is on the surface. For this study, the
radius of the spherical region was set to 3 Å. Subsequently, based on the
vertical coordinate of the surface aluminum atoms, they were divided
into two regions: the high surface region and the low surface region
(with the midpoint height as the boundary). This division allows for the
determination of the instantaneous and average temperatures of the
aluminum atoms in both regions.
Multiple pits and bumps appear on the solid-liquid interface (the
second column of Fig. 12). This phenomenon also appears in some
literature [54,55]. Since it is a microstructure caused by the offset of
atomic motion, pits exist near the bumps in general. Obvious bubble
nucleation exists at the location of the lower surface of the liquid
hydrogen (blue surface in the first column of Fig. 12) corresponding to
the wall pits. The above simulation results can explain the random
boiling mechanism of liquid at high temperature for an ideal smooth
planar solid wall surface. The micro-pits restrict the movement of
hydrogen molecules to some extent, so a small number of hydrogen
molecules continue to absorb energy inside the pits and finally break the
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International Journal of Hydrogen Energy 51 (2024) 1130–1141
LJ potential energy binding to form small gas nuclei. However, due to
the small size of the pits (on the order of Å), the vaporized hydrogen
molecules cannot get enough energy, so the initial bubble nucleation is
unstable, leading to the phenomenon of small gas nuclei forming and
disappearing. From a classical thermodynamic point of view is that the
size of these microbubbles does not reach the critical nucleation radius.
Fig. 14 presents the temperature results of surface aluminum atoms
at a time step of 7,220,000 steps (6 fs). The orange dots represent the
temperature values of aluminum atoms in the high surface region, while
the blue dots represent the temperature values of aluminum atoms in the
low surface region. It can be observed that the scatter plot does not
clearly reveal the temperature characteristics of the two layers of
aluminum atoms. However, when the temperature of the high and low
layers of aluminum atoms is statistically averaged, the temperature
patterns become evident (See Fig. 15). Fig. 15 displays the average
temperature results of the high and low layers of aluminum atoms at
four different computational time steps. The results indicate that due to
the stochastic nature of collisions and energy exchange between
hydrogen molecules and aluminum atoms during the boiling process,
the average temperature of aluminum atoms exhibits some fluctuations.
However, the average temperature of the high layer aluminum atoms is
slightly lower than that of the low layer (pits) aluminum atoms.
X. Liu et al. International Journal of Hydrogen Energy 51 (2024) 1130–1141

Fig. 12. The liquid hydrogen boundary morphology, aluminum atomic arrangement on the heating plate surface, heating plate temperature and stress distribution at
4 fs with the heating temperatures of 100 K, 125 K, 150 K, 175 K and 200 K.

4. Conclusions

In this paper, a molecular dynamics model of liquid hydrogen heated

on a flat plate is developed. Under different heating temperatures, the
liquid hydrogen molecule behaviors in the different stages of phase
change were investigated by molecular dynamics simulation methods.
In addition, the correlation analysis of heating temperature, heating
plate surface morphology and bubble nucleation sites was also carried
out in this paper. The main conclusions are summarized as follows:

(1) In this study, the bubble nucleation, bubble development and

Fig. 13. The diagram of the method for identifying aluminum atoms located in
the surface region.
merging processes of liquid hydrogen on the heated surface were
successfully observed. The number of molecules and energy
changes along the z-direction of the computational domain were
also counted. According to the results of the molecular number
distribution, the difference between different heating

1139
X. Liu et al.
Fig. 14. The temperature results of surface aluminum atoms at a time step of
7,220,000 steps (6 fs).
Fig. 15. The average temperature results of the high and low layers of
aluminum atoms at four different computational time steps.
temperatures gradually becomes apparent as the bubbles form
steadily. The higher the wall temperature, the faster the growth
of bubbles.
(2) Combining Lammps software with Matlab and Ovito, the liquid
hydrogen boundary surface was plotted. Moreover, analyzing the
morphology of the liquid hydrogen boundary surface, this paper
found that the bubbles were extremely unstable at the early stage
of generation. Within 1 fs time after the bubbles first appear,
there was a phenomenon that bubble moved on the heated plate
surface. Furthermore, sometimes this bubble disappeared. With
the increasing of heating time, the number of bubbles gradually
increases, and the bubble formation process reached a stable
state.
(3) By analyzing the average kinetic energy, potential energy, and
total energy statistics along the z-direction of the computational
domain, this paper used the results of energy distribution to
explain the molecular number distribution regularity. As the wall
temperature gets higher, the phase transition and heat transfer
becomes more intense. This leads to a decrease in the potential
energy and an increase in the kinetic energy of the hydrogen
molecules within the bubble region. This causes the average
distance between the molecules to increase and the gravitational
force to weaken. This paper also found the gas-liquid boundary
layer phenomenon and explained the phenomenon using the
intermolecular potential energy interaction.
(4) The liquid hydrogen boundary surface images at the early stage of
heating, the snapshots of the heating plate surface, the
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International Journal of Hydrogen Energy 51 (2024) 1130–1141
temperature distribution figures and the force distribution in the
z-direction were jointly analyzed. In this study, it is concluded
that the small deformation on the surface of the heated plate was
due to the thermal motion of aluminum atoms. The part sur­
rounded by the protruding atoms formed a crater. In this paper, it
is found that on the surface of the heated plate, the aluminum
atoms that made up the craters were at a higher temperature,
which made it easier for the liquid hydrogen to phase change and
form bubbles.
In addition to this, one more point is worth discussing. The molecular
dynamics method is a study of microscopic particles, which integrates
the interactions between microscopic particles, so that the behavioral
properties of microscopic particles can be simulated, and the macro­
scopic thermophysical properties can be statistically derived from the
large amount of data derived from the simulation, therefore, the method
can be used to simulate microscopic phenomena that are difficult to be
directly observed by experiments and then derive macroscopic ther­
mophysical properties. However, the potential function needs to be
selected during the molecular dynamics simulation. The value of the
potential function will affect the simulation results. Therefore, this point
needs to be considered and studied in the future research process.
Declaration of competing interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Acknowledgements
The research is funded by Beijing Engineering Research Center of
Efficient and Green Aerospace Propulsion Technology and Advanced
Space Propulsion Laboratory of BICE, No: LabASP-2023-08.
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