international journal of hydrogen energy xxx (xxxx) xxx

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Simulation methodology for hydrogen liquefaction

process design considering hydrogen
characteristics

Heechang Son a, Taejong Yu a, Jihyun Hwang b,**, Youngsub Lim a,c,*

a
Department of Naval Architecture and Ocean Engineering, Seoul National University, Seoul, 08826, Republic of
Korea
b
Department of Energy Engineering, Korea Institute of Energy Technology, Naju, 58330, Republic of Korea
c
Research Institute of Marine Systems Engineering, Seoul National University, Seoul, 08826, Republic of Korea

highlights

A simulation methodology for hydrogen liquefaction process design is presented.

Equation of state suitable for hydrogen liquefaction process design is validated.

An equivalent heat exchanger is used to simulate ortho-/para-hydrogen conversion.

An economic analysis is performed on the hydrogen liquefaction process.

article info abstract

Article history: One promising method to improve the storage capacity of hydrogen is to liquefy it,
Received 4 April 2022 resulting in high energy density. However, liquefying hydrogen is a challenging task
Received in revised form because hydrogen characteristics, such as a boiling point at a cryogenic temperature and
26 May 2022 changes in equilibrium compositions of spin isomers constituting hydrogen molecules,
Accepted 30 May 2022 must be considered. For a design of a hydrogen liquefaction process, it is necessary to use
Available online xxx an equation of state that can accurately calculate the properties of hydrogen, and to
consider conversion reactions of the spin isomers. In this study, it is confirmed that the
Keywords: modified Benedict-Webb-Rubin equation is a suitable equation of state for simulating
Hydrogen liquefaction process hydrogen liquefaction processes and that an equivalent model used in this study for the
Simulation methodology conversion reactions of the spin isomers shows reasonable results. Furthermore, the
Equation of state economic feasibility of the designed hydrogen liquefaction process is investigated based on
Spin isomers energy optimization and economic analysis.
Economic analysis © 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

* Corresponding author. Department of Naval Architecture and Ocean Engineering, Seoul National University, Seoul, 08826, Republic of
Korea.
** Corresponding author.
E-mail address: s98thesb@snu.ac.kr (Y. Lim).
https://doi.org/10.1016/j.ijhydene.2022.05.293
0360-3199/© 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Please cite this article as: Son H et al., Simulation methodology for hydrogen liquefaction process design considering hydrogen char-
acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
2 international journal of hydrogen energy xxx (xxxx) xxx
Introduction
Global warming is one of the biggest issues in the interna-
tional community recently, and the will of the parties to solve
it was reaffirmed at COP26 held in Glasgow, UK in 2021 [1,2].
Therefore, the reduction of carbon dioxide (CO2) has become
an essential task in all industries due to the problem of
climate change [3,4], and the hydrogen is now discussed as an
alternative energy source to replace conventional internal
combustion engines that use fossil fuels with hydrogen hybrid
internal combustion engines or hydrogen fuel cells which do
not generate CO2 [5,6]. However, there are various practical
barriers to using hydrogen as an energy source or energy
carrier, especially for storage and transportation [7]. In in-
dustry, storage of compressed gaseous hydrogen is commonly
used [8,9]. The high-pressure gas, however, may have a safety
issue and a limitation in capacity to store hydrogen in a
gaseous state. Therefore, there is a growing interest in liquid
hydrogen, which has advantages in capacity-to-volume and
transportation safety [10]. In particular, for intercontinental
transport where there is no pipeline, liquefied hydrogen (LH2),
which can be transported by ships in a liquid state like liq-
uefied natural gas (LNG), is emerging as a promising trans-
portation method [11].
There are several technical requirements when liquefying
hydrogen. First, hydrogen has a boiling point of about 253  C
at atmospheric pressure [12], and therefore the required
cooling temperature is very lower than that of LNG (162  C).
In the case of a hydrogen liquefaction process, about 30 times
more specific energy consumption (SEC) is required compared
to a natural gas liquefaction process (e.g. typical SEC of
hydrogen liquefaction process: about 10 kWh/kg LH2 [6];
typical SEC of natural gas liquefaction process: about 0.3 kWh/
kg LNG [13]). Second, temperature of a stream decreases upon
Joule-Thomson (JT) expansion when the JT coefficient is pos-
itive, and the Joule-Thomson coefficient of hydrogen has a
positive value (mJT > 0) below about 200 K (73.15  C) at atmo-
spheric pressure [14]. This is the reason why a precooling cycle
is typically required for hydrogen liquefaction. Third, molec-
ular hydrogen (H2) is composed of two spin isomers, one is
ortho-hydrogen (ortho-H2) and the other is para-hydrogen
(para-H2) [12]. At the room temperature, normal hydrogen
(normal-H2) is composed of 75% ortho-H2 and 25% para-H2,
but at lower temperature, ortho-H2 naturally is converted to
para-H2 over time until an equilibrium hydrogen is formed
(equilibrium-H2), where the mole fraction of para-H2 in equi-
librium-H2 is a function of temperature. At the liquefaction
temperature, 20 K at 1 bar, the mole fraction of para-H2 in the
equilibrium-H2 is about 99.8%. This conversion process is an
exothermic process and the enthalpy (heat) of conversion is
larger than the enthalpy of vaporization, and thereby it can
cause a problem that the liquefied hydrogen is vaporized
again by the generated conversion heat [15]. Therefore, in
actual hydrogen liquefaction plants, catalytic reactions for
ortho-/para-H2 conversion (OPC) are commonly made in
catalyst-filled heat exchangers to speed up the conversion.
Consequently, the conversion reactions take place in the heat
exchangers, and thereby the heat generated by OPCs can be
Please cite this article as: Son H et al., Simulation methodology for hydrogen liquefaction process design considering hydrogen char-
acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
removed simultaneously during the cooling process of a
hydrogen feed stream. In order to simulate the hydrogen
liquefaction process, these characteristics of hydrogen must
be considered for accurate simulation.
A number of studies related to hydrogen liquefaction pro-
cess simulation have been conducted, but they employ
different equations of state (EOSs) for calculating the
hydrogen properties and different OPC application methods.
Table 1 shows commercial simulators, EOSs and OPC ap-
proaches used in some previous studies. Most of those studies
use the Peng-Robinson (PR) EOS and a few use the NIST
REFPROP and the modified Benedict-Webb-Rubin (MBWR)
equation. The thermodynamic properties of a substance can
be calculated differently depending on applied EOSs, which
can significantly affect the process performance and simula-
tion accuracy. Therefore, validation of EOS before process
design is essential. In addition, in actual plants, OPC is per-
formed using a catalyst-filled heat exchanger, that is not
available in some simulators. Hence, an appropriate OPC
approach that can obtain results similar to that of the actual
plant needs to be applied during simulation. As shown in
Table 1, various OPC approaches have been used in previous
studies, but most of these studies do not show sufficient
validation results of the approaches. This study, therefore,
aims to select an EOS suitable for simulating hydrogen
liquefaction processes among various EOSs, to introduce an
appropriate OPC application method in simulation, and to
validate the results. Furthermore, hydrogen liquefaction pro-
cesses are usually designed with low minimum temperature
approach (MTA) values [16,17], and therefore this study ex-
amines whether this design is advantageous in terms of cost
as well as process efficiency based on economic analysis.
Consequently, this paper focuses on providing an overall
simulation methodology for the design of hydrogen liquefac-
tion processes. Regarding information on the following sec-
tions, Section 2 (Selection for EOS) provides comparison
results for several EOSs, and Section 3 (Simulation method for
OPC approach) introduces an equivalent heat exchanger
model and validation procedure to simulate a catalyst-filled
heat exchanger. In Sections 4 (Liquefaction process descrip-
tion) and 5 (Optimization and economic analysis), information
on the hydrogen liquefaction process in consideration and the
results of optimization and economic analysis are presented,
followed by discussion and conclusion in Sections 6 and 7,
respectively.
Selection for EOS
Since the EOS is used to calculate thermodynamic properties
and phase equilibria during process simulation, the accuracy
of the simulation results can differ depending on EOSs
applied. According to Yang et al. [25], the PR equation, the
Soave Redlich-Kwong (SRK) equation, and the Benedict-Webb-
Rubin-Starling (BWRS) equation are mainly used as EOSs for
hydrogen liquefaction processes. According to Eckroll [30], the
MBWR equation is the most accurate EOS for normal hydrogen
at temperatures above 130 K. The PR equation [31] was
acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
Please cite this article as: Son H et al., Simulation methodology for hydrogen liquefaction process design considering hydrogen char-

Table 1 e EOSs and OPC approaches used in previous studies.

Reference Simulation software EOS OPC
Feed Refrigerants Method Conversion stages Note
Sadaghiani and Mehrpooya [17] Aspen HYSYS PR e Two (78 and 33 K) An OPC approach is not
specified.
Bi et al. [18] Aspen HYSYS PR Conversion reactor Two (80 and 28 K) Reaction rate constant is
set.

international journal of hydrogen energy xxx (xxxx) xxx

Yin and Ju [19] Aspen HYSYS PR Conversion reactor Four (80, 50, 33 and 20 K) Reaction rate equations are
used.
Asadnia and Mehrpooya [20] Aspen HYSYS PR Conversion reactor Five (227, 165, 75, 49 and 30 K) Conversion rates are
applied in conversion
reactors.
Ghorbani et al. [21] Aspen HYSYS PR Conversion reactor Two (78 and 33 K) Conversion rates are
applied in conversion
reactors.
Bian et al. [22] Aspen HYSYS PR Conversion reactor Four (117, 69, 47 and 27 K) Conversion rates are
applied in conversion
reactors.
Xu and Lin [23] Aspen HYSYS PR Conversion reactor Two (42 and 19 K) An OPC approach is not
specified.
Sadaghiani et al. [24] Aspen HYSYS PR e Four (123, 73, 41 and 30 K) An OPC approach is not
specified.
Yang et al. [25] Aspen HYSYS PR e Continuous Enthalpy change between
ortho- and para-hydrogen is
considered.
Ebrahimi et al. [26] Aspen HYSYS PR e Two (78 and 33 K) An OPC approach is not
specified.
Bae et al. [27] Aspen HYSYS PR e Continuous Thermodynamic properties
of ortho- and para-
hydrogen are adapted from
the literature.
Aasadnia and Mehrpooya [28] Aspen HYSYS PR Conversion reactor Five (226, 166, 73, 48 and 31 K) Conversion rates are
applied in conversion
reactors.
Cardella et al.(a) [29] UniSim Design NIST REFPROP PR e Continuous An OPC approach is not
specified.
Cardella et al.(b) [16] UniSim Design NIST REFPROP PR Equilibrium-hydrogen model Continuous The equilibrium-hydrogen
model is implemented for
REFPROP.
Eckroll [30] Aspen HYSYS MBWR PR Heater unit One (130 K) Only precooling parts are
considered.

3
4 international journal of hydrogen energy xxx (xxxx) xxx

Fig. 1 e Calculation results of the properties of para-H2 for each EOS; (a) Mass density at 1 bar, (b) Mass density at 100 bar, (c)
Mass enthalpy change at 1 bar, (d) Mass enthalpy change at 100 bar, (e) Mass entropy change at 1 bar, (f) Mass entropy
change at 100 bar, (g) Specific heat capacity (Cp) at 1 bar, and (h) Specific heat capacity (Cp) at 100 bar.

Please cite this article as: Son H et al., Simulation methodology for hydrogen liquefaction process design considering hydrogen char-
acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
 international journal of hydrogen energy xxx (xxxx) xxx 5

Fig. 2 e Calculation results of the properties of normal-H2 for each EOS; (a) Mass density at 1 bar, (b) Mass density at 100 bar,
(c) Mass enthalpy change at 1 bar, (d) Mass enthalpy change at 100 bar, (e) Mass entropy change at 1 bar, (f) Mass entropy
change at 100 bar, (g) Specific heat capacity (Cp) at 1 bar, and (h) Specific heat capacity (Cp) at 100 bar.

Please cite this article as: Son H et al., Simulation methodology for hydrogen liquefaction process design considering hydrogen char-
acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
6 international journal of hydrogen energy xxx (xxxx) xxx

developed in the 1970s and is known to have high accuracy for
non-polar materials, and is a representative cubic equation of
state that has been widely applied in the oil and gas in-
dustries. The BWRS equation [32] is known to be suitable for
calculating gas properties based on hydrocarbons. In partic-
ular, it is often used when a compression process is included.
The MBWR equation calculates thermodynamic properties
with 32 terms, and has advantages such as accuracy of ther-
modynamic surface over wide ranges of temperature and
pressure and convenience in correlating data from different
sources [33]. In this study, we estimated the thermodynamic
properties of hydrogen using PR, BWRS, and MBWR equations
in Aspen HYSYS® V.10.0 Software, and validated the results.
As the validation data, the REFPROP data provided by the
National Institute of Standards and Technology (NIST) and the
literature by Leachman et al. [34] were used. The literature by
Leachman et al. used the quantum law of corresponding
states (QLCS) to supplement the experimental data to improve
the existing standard formulation for hydrogen, which is the
equation of state published by Younglove [33], thereby intro-
ducing three new fundamental equations of state for para-H2,
normal-H2, and ortho-H2. Leachman et al. showed that the
estimated uncertainties for heat capacities of para-H2 and
normal-H2 were 1%, and the uncertainties in density were less
than 1% at pressures below 300 MPa. Here, properties of para-
H2 and normal-H2 were compared between the Aspen
HYSYS® calculation results and the validation data.
Comparative properties and ranges are as follows.
- The properties: density (kg/m3), mass enthalpy (kJ/kg),
mass entropy (kJ/kg,K), specific heat capacity (cp ) (kJ/
kg,K)
- The ranges
, Pressure: 1, 2, 5, 10, 20, 50 and 100 bar
, Temperature: 20e300 K (step size: 10 K)
Figs. 1 and 2 are the results at 1 and 100 bar for each
thermodynamic property of para-H2 and normal-H2, respec-
tively. The Aspen HYSYS® calculation results are indicated by
dotted lines, the literature data are indicated by red circles,
and REFPROP data is indicated by blue  marks. Since there is
no specific heat (cp ) data in the REFPROP data, only the liter-
ature data by Leachman et al. is used as the validation data for
cp . The REFPROP data and the literature data show almost
identical values because REFPROP database refers to the
literature by Leachman et al. When comparing the calculated
results from PR, BWRS and MBWR in Aspen HYSYS®, it can be
seen that the results of MBWR equation are close to the vali-
dation data. The root mean square errors (RMSE) by Eq. (1)
depending on EOSs in three temperature ranges (20e40,
50e170, 180e300 K) are presented in Table 2. In Eq. (1), b
q i and qi
are reference data and calculated values by EOSs, respectively.
Therefore, MBWR equation is selected to calculate the mass
and energy balances for a hydrogen liquefaction process in
this study.
sffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffiffi
Pn b 2
i¼1 ð q i  qi Þ
RMSE ¼ (1)
n
Simulation method for OPC approach
Equivalent heat exchanger model
Hydrogen can be regarded as a binary mixture of spin isomers,
which are ortho-H2 and para-H2, and an equilibrium compo-
sition of ortho-H2 and para-H2 varies with temperature [35]. In
normal hydrogen at room temperature or above, ortho-H2 and
para-H2 are present in a ratio of 75% and 25%, respectively, but
as the temperature goes down to cryogenic temperatures,
ortho-H2 is gradually converted to para-H2. Consequently, the
equilibrium-H2 composed of about 99.8% para-H2 is formed at
the boiling point as shown in Fig. 4(a). The self-conversion of a
non-equilibrium hydrogen to an equilibrium hydrogen is
relatively slow in the absence of a catalyst [35]. Since the total
heat of conversion is higher than the heat of vaporization of
liquid hydrogen, hydrogen will vaporize continuously unless
the hydrogen feed gas is converted to equilibrium-H2 rapidly
through a catalytic OPC reaction [15]. Therefore, in order to
prevent this problem, a successive conversion should be

Table 2 e Root mean square errors in EOSs for each property of para-H2 and normal-H2 in three temperature ranges (20e40,
50e170, 180e300 K).
Component Pressure EOS Density Enthalpy Entropy Heat capacity
(bar)
Temperature (K) Temperature (K) Temperature (K) Temperature (K)
20 50 180 20 50 180 20 50 180 20e40 50 180
e40 e170 e300 e40 e170 e300 e40 e170 e300 e170 e300
Para-H2 1 PR 0.05 0.00 0.00 70.03 33.91 5.96 2.70 0.57 0.03 8.15 3.19 0.56
BWRS 5.77 0.00 0.00 103.25 33.85 5.87 3.84 0.58 0.03 12.40 3.19 0.56
MBWR 0.01 0.00 0.00 0.27 0.30 0.39 0.00 0.00 0.00 0.05 0.01 0.00
100 PR 5.09 2.36 0.36 88.30 29.05 5.92 3.24 0.51 0.03 8.95 2.62 0.56
BWRS 52.29 2.30 0.33 116.31 43.02 6.04 7.13 0.79 0.03 2.85Eþ18 3.90 0.57
MBWR 0.04 0.02 0.01 0.25 0.77 0.49 0.01 0.01 0.00 0.07 0.07 0.03
Normal-H2 1 PR 40.38 0.00 0.00 294.82 26.22 3.80 14.65 0.38 0.02 4.33 2.54 0.34
BWRS 17.62 0.00 0.00 102.47 26.12 3.65 4.25 0.38 0.02 9.60 2.52 0.33
MBWR 0.09 0.00 0.00 1.81 0.54 0.33 0.02 0.00 0.00 0.05 0.00 0.00
100 PR 4.93 2.80 0.31 25.22 26.20 4.51 2.42 0.46 0.02 9.00 3.24 0.42
BWRS 51.01 0.97 0.12 145.03 37.87 3.25 7.56 0.71 0.02 3.02Eþ18 3.30 0.29
MBWR 0.11 0.04 0.01 0.87 1.30 0.51 0.03 0.02 0.00 0.15 0.12 0.03

Please cite this article as: Son H et al., Simulation methodology for hydrogen liquefaction process design considering hydrogen char-
acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
 international journal of hydrogen energy xxx (xxxx) xxx 7

performed while cooling the hydrogen feed gas, and the heat
generated from OPC reaction should also be removed.
Consequently, the liquid hydrogen should be stored under
conditions converted to more than 95% para-H2 for a stable
storage. As there is no catalyst-filled heat exchanger unit
available in most simulators, an equivalent heat exchanger
model using a conversion reactor unit can be used to simulate
the catalytic reaction for OPC as shown in Fig. 3. The OPC re-
action in actual plant can be carried out in two methods: a
continuous conversion and a batch conversion [30]. Fig. 3(a)
shows OPC configurations for an actual plant model and a
simulation model when the continuous conversion is applied.
The catalyst-filled heat exchanger for an actual plant and the
equivalent heat exchanger model for simulation are indicated
by red boxes in Fig. 3(a). Fig. 3(b) presents isothermal batch
conversion configurations for the actual plant model and the
simulation model.
Fig. 4(a) shows the temperature-dependent ideal-gas
enthalpy data for different ortho-H2 compositions and equi-
librium ortho-H2 composition data [34]. In this study,

Fig. 3 e The OPC configurations for the actual and simulation models; (a) Continuous conversion and (b) Batch conversion.

Please cite this article as: Son H et al., Simulation methodology for hydrogen liquefaction process design considering hydrogen char-
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8 international journal of hydrogen energy xxx (xxxx) xxx

Fig. 4 e Validation results of the OPC approach; (a) Ideal-gas enthalpy data at different ortho-H2 compositions and
temperature-dependent equilibrium ortho-H2 composition data [34] with calculation results of the OPC approach, and (b)
Conversion enthalpy data [34] and simulation results of the OPC approach.

comparisons with the data were performed to validate the
accuracy of the conversion heat calculated by the conversion
reactor unit (OPC reactor) in Aspen HYSYS®. As shown in
Fig. 4(b), the results of conversion heat calculated by the OPC
reactors in simulation are compared with the validation data
at 20, 50 and 80 K from Fig. 4(a), and it shows the acceptable
results. As a result, it is sufficient to use the conversion reactor
unit to simulate the equivalent heat exchanger for the OPC
approach.
to Aspen HYSYS®. In Aspen HYSYS®, thereby, the conversion
rate can be calculated by itself based on the equilibrium ortho-
H2 composition, and the calculated conversion rate is applied
to the conversion reactor. Consequently, streams converted to
equilibrium-H2 can be obtained from the conversion reactor to
which the conversion rate is applied.
X
Zortho ¼ bn Tn (2)
n¼0

Conversion rate as a function of temperature in the OPC Liquefaction process description

approach
An equilibrium ortho-H2 composition changes with the tem-
perature. In this study, Eq. (2), where Zortho is an equilibrium
ortho-H2 composition and b, T and n represent parameters of
the polynomial, temperature and the degree of a polynomial,
respectively, is used, which is regressed by using the
temperature-dependent equilibrium ortho-H2 composition
data from Leachman et al. [34] to implement the OPC reactor
in simulation. Here, equilibrium ortho-H2 compositions are
calculated by a 20th-order polynomial for accuracy using an
external calculation module (MATLAB), and the parameters
for the polynomial are shown in Table 3. The calculated values
are compared with the reference data as shown in Fig. 4(a)
showing that the calculated equilibrium ortho-H2 composi-
tion results are very similar to the reference data. The calcu-
lated composition in MATLAB is incorporated into Aspen
HYSYS® that is the simulator used in this study for hydrogen
liquefaction process design. Fig. 5 shows the procedure for
calculating the conversion rate and equilibrium-H2 composi-
tion in MATLAB and Aspen HYSYS®. First, the equilibrium
ortho-H2 composition is calculated in MATLAB based on
temperature of a stream entering a conversion reactor, and
the calculated equilibrium ortho-H2 composition is exported
In this study, the liquefaction process introduced in the
literature [36,37] is selected as the base model of the hydrogen
liquefaction process as shown in Fig. 6. As equipment in the
figure, C1e4, E1e3, IC1e4, V1 and V2, and HX1e8 stand for
compressors 1e4, expanders 1e3, intercoolers 1e4, JT valves
1 and 2, and heat exchangers 1e8, respectively. The heat
exchangers are multi-stream heat exchangers (MSHEs). For
vessel units in the figure, C and V marks in the vessels indi-
cate OPC conversion reactor and separator units, respec-
tively. Here, hydrogen feed gas fed to the liquefaction process
at a rate of 100 ton/day at 25 bar and 303 K. Through the heat
exchangers, the hydrogen feed gas is cooled to 22 K. HX1 and
HX2 are heat exchangers for the precooling cycle, and HX3 to
HX8 are heat exchangers for the main cryogenic cycle. During
the precooling cycle, hydrogen feed gas is cooled down to 78 K
by using liquefied nitrogen (LN2) as a refrigerant. The stream
in HX2 undergoes OPC as it passes through a catalyst-filled
heat exchanger that is simulated by an equivalent heat
exchanger model in this paper by using the conversion
reactor (OPC1) and by returning the stream from the OPC1 to
HX2 to re-cool the stream warmed by the heat of conversion.
It is assumed that impurities in the stream from the pre-
cooling cycle are removed through an adsorber. The

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 international journal of hydrogen energy xxx (xxxx) xxx 9

refrigerant, side streams are drawn and expanded to inter-

Table 3 e The parameters of the 20th-order polynomial.
mediate pressures by expanders to provide the cooling duty.
Parameters Values Parameters Values The isentropic efficiency of each expander is assumed to be
b20 5.00e-44 b9 3.51e-14 82%. The high-pressure refrigerant from HX8 is expanded to
b19 1.98e-40 b8 3.66e-12 1.5 bar by Joule-Thomson expansion, and the temperature of
b18 3.64e-37 b7 2.96e-10 the resulting stream is 21 K. The resulting refrigerant stream
b17 4.13e-34 b6 1.82e-08
passes through all heat exchangers and is returned to the
b16 3.24e-31 b5 8.15e-07
compression system, where it is mixed with the returning
b15 1.87e-28 b4 2.54e-05
b14 8.16e-26 b3 5.05e-04 intermediate-pressure stream at 15 bar. The parameters used
b13 2.77e-23 b2 5.86e-03 in process simulation are presented in Table 4. The main
b12 7.41e-21 b1 3.43e-02 assumptions used for modeling are summarized below.
b11 1.57e-18 b0 7.67e-02
b10 2.64e-16 , Equivalent heat exchanger models with conversion reactor
units are used to simulate the ortho-/para-H2 conversion in
catalyst-filled heat exchangers.
hydrogen feed gas from the precooling cycle has an equilib- , Before a feed stream enters a main cryogenic heat
rium composition between the two spin isomers (ortho-H2 exchanger, impurities in the stream are removed through
and para-H2) at 78 K, having about 50% para-H2 mole fraction. an adsorber.
Since all heat exchangers in the main cryogenic cycle are , In a precooling system, LN2 is used as a refrigerant.
designed as catalyst-filled heat exchangers, the equivalent , A hydrogen stream flashed before a LH2 storage tank is
heat exchangers are used continuously. Therefore, the recycled and mixed with a feed hydrogen stream through
hydrogen feed gas is cooled while undergoing the successive an ejector.
OPC processes. The temperatures of the inlet hydrogen
stream for OPC2 through OPC6 are 71, 58, 45, 30 and 23 K,
respectively. The hydrogen feed gas from HX8 is expanded
through the JT valve (V2), and LH2 is stored at 1.3 bar and 22 K Optimization and economic analysis
having 99% para-H2. The flashed gas after Joule-Thomson
expansion is recycled to the ejector. The ejector is a device Process optimization
that transfers the suction fluid by using the pressure energy
of the high-pressure fluid. Therefore, in the ejector, the Since hydrogen liquefaction processes consume a lot of en-
flashed gas and hydrogen feed gas are mixed, and then the ergy, minimum temperature approach (MTA) values are usu-
pressure of the recycled gas is increased from 1.3 bar to ally designed as low as 0.5e1 K as economic trade-off
1.85 bar by using a high-pressure stream (25 bar) of hydrogen parameters of MSHEs to increase process efficiency. As a
feed. In the refrigeration cycle, the normal-H2 refrigerant is type of MSHE used in actual plants, plate-fin heat exchangers
compressed to about 65 bar by four-stage compressors with (PFHEs) are mainly used, and the PFHE may not have a sig-
intercoolers. It is assumed that the isentropic efficiency of nificant effect on capital cost increase due to relatively low
each compressor is 85%, and there is no pressure drop in the unit cost even under low MTA conditions. In this study, eco-
intercoolers. The high-pressure refrigerant is pre-cooled to nomic analysis is performed to investigate how the total cost
78 K in the precooling cycle. From the high-pressure of the liquefaction process varies depending on the MTA
conditions. Therefore, energy optimizations are performed for
three cases with different MTA constraints (MTA ¼ 0:3;
0:5 or 1 K), and then economic analysis is carried out based on
the optimization results. For the energy optimization, since
the LH2 flow rate is constant, an objective function is set as
total power as shown in Eq. (3) where W _ i is the power
consumed at the ith compressor stage, W _ j is the power pro-

duced at the jth expander stage, and W _ LN is the power

2

consumed at the LN2 precooling system. The power consumed

Fig. 5 e The procedure for calculating the conversion rate
and equilibrium-H2 composition.
in the LN2 precooling system is calculated based on a value of
0.40 kWh/lLN2 [29]. The constraints are presented in Eqs.
(4)e(6) where MTAk is minimum temperature approach for the
kth MSHE, vfj is the vapor fraction for the jth expander stage,
and pout
i and pin
i are the discharge and inlet pressures for the ith
compressor stage, respectively. For the energy optimization, a
genetic algorithm (GA) [38] from MATLAB R2020a is applied to
the simulation from Aspen HYSYS® to execute the search for
optimization solutions. The optimization procedure can be
seen in Fig. 7 and optimization variables are presented in
Table 5.

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acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
10 international journal of hydrogen energy xxx (xxxx) xxx

Fig. 6 e Process flow diagram of the hydrogen liquefaction process.

X X
_ total ¼
min W W_i W _ LN
_ j þW (3) vf j ¼ 1 (5)
2
i j
 in
pout
i pi  4 (6)
MTAk  0:3; 0:5 or 1 K (4)

Please cite this article as: Son H et al., Simulation methodology for hydrogen liquefaction process design considering hydrogen char-
acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
 international journal of hydrogen energy xxx (xxxx) xxx 11

Table 4 e Process parameters of the hydrogen Table 5 e Optimization variables and variable bounds.
liquefaction process [16].
Variables Stream Lower bound Upper bound
Parameters Value
Compression 31 4 8
Precooling temperature 78 K pressure (bar) 34 6 20
Feed pressure 25 bar 36 12 40
Feed temperature 303 K 38 40 80
Feed mass flow 100 ton/d Expansion 44 20 40
Inlet fraction of para-hydrogen 25% pressure (bar) 46 10 30
Liquid hydrogen pressure 1.3 bar H2 mass flowrate 30 10 30
Liquid hydrogen temperature 21.15 K (ton/h)
Outlet fraction of para-hydrogen 99% N2 mass flowrate 26 (LN2) 30 50
Isentropic efficiency of compressors 85% (ton/h)
Isentropic efficiency of expanders 82% TEE flow ratio 43 0.3 0.7
Minimum temperature approach (MTA) of MSHEs 0.5 K
Temperature of stream leaving coolers 300 K
Pressure drop heat exchangers and coolers 0 bar annual cost of the hydrogen liquefaction process is shown in
Fig. 8.
For capital expenditures (CAPEX) estimation, the pur-
Cost estimation
chased equipment cost (C0P ) is first calculated based on
equipment capacities (A) and cost parameters (K). The types,
For economic analysis, a cost estimation method from Turton
capacities and cost parameters used for each equipment are
et al. [39] is utilized. The procedure for a modified cost esti-
presented in Table 6. The bare module cost (CBM ) including
mation method [40] used in this study for calculating a total
direct expenses and indirect expenses is calculated using bare

Fig. 7 e The optimization procedure.

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acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
12 international journal of hydrogen energy xxx (xxxx) xxx

Fig. 8 e The cost estimation procedure [40].

module factors (B1 ; B2 ), a material factor (FM ) and a pressure
factor (FP ). The 2001 baseline CAPEX (C0CAPEX )
can be calculated
using a total module cost factor (FTM ) and a grassroots cost
factor (FGR ) with CBM and bare module cost under base con-
dition (C0BM ) as shown in Fig. 8, where j is each piece of
equipment. Since the used reference data is historical data,
the final CAPEX (CCAPEX ) is calculated by reflecting the time
value of money using the chemical engineering plant cost
index (CEPCI) [41], where CIref is 2001 CEPCI and CItarget is 2020
CEPCI.
For estimation of operating expenditures, the so-called
OPEX (COPEX ), only utility costs are considered in this study
based on the net annual power consumption (W _ total ) and the
annual heat flow (Q_ cw ) for cooling water supply, where celec is
electricity cost (16.7 USD/GJ) and ccw is cooling water supply
cost (0.354 USD/GJ) [39]. Here, the plant availability is assumed
to be 93%.
The CAPEX is needed to be converted to annual CAPEX to
estimate the total annualized cost (TAC). As shown in Fig. 8,
the annual CAPEX can be calculated by using the interest rate
(i) and the lifetime of the plant (L). Here, the interest rate and
the lifetime of the plant are used as 10% and 20 years,
respectively [42]. The final TAC can be obtained by adding the
annual CAPEX and the OPEX.
Results
The process efficiencies for each case calculated from the
base model and the energy optimization results are

Table 6 e Types, capacities and cost parameters for each equipment [39].
Equipment Type Capacity, Units Cost parameters K
A K1 K2 K3
2
Heat exchanger Flat plate m 4.6656 0.1557 0.1547
Compressor Centrifugal kW 2.2897 1.3604 0.1027
Expander Axial gas turbines kW 2.7051 1.4398 0.1776

Table 7 e Total power and specific energy consumption for the base model and the energy optimization results.
Item Unit Value
Base model Energy optimization
MTA ¼ 1.0 K MTA ¼ 0.5 K MTA ¼ 0.3 K
Total power kW 65462.44 50863.17 48889.60 48697.68
LH2 flowrate ton/h 4.17
Specific energy consumption kWh/kgLH2 15.71 12.21 11.73 11.69

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 international journal of hydrogen energy xxx (xxxx) xxx 13

Fig. 9 e Economic analysis results for the base model and the optimization results.

Fig. 10 e The OPC configurations for the actual and simulation models when the continuous conversion is first applied in
main cryogenic cycle.

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acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
14 international journal of hydrogen energy xxx (xxxx) xxx

summarized in Table 7. The hydrogen liquefaction process
model selected in this study is a classical hydrogen liquefier
introduced by Kuendig et al. [36]. According to Krasae-in et al.
[37], the SEC of the hydrogen liquefier is about 13 kWh/kgLH2.
Therefore, it is confirmed that the modeling results and the
optimization results in this study (e.g. SEC: about 12 kWh/
kgLH2) are reasonable.
In Table 7, it can be seen that as the MTA constraint value
of the heat exchanger is lowered, the SEC decreases due to an
increase in process efficiency. Since the MTA constraint is
usually used as an economic trade-off parameter for the size
and cost of a heat exchanger, an increase in heat exchanger
cost under low MTA conditions should be considered. There-
fore, an economic analysis was performed based on the
optimization results as shown in Fig. 9. Here, only the costs of
compressors, expanders and heat exchangers as main units
were considered in the CAPEX calculation. For calculating the
catalyst-filled heat exchanger, it was assumed that the used
catalyst cost is equal to 15% of the cost of the heat exchanger
without catalyst.
It should be noted that hydrogen liquefaction processes are
operated at cryogenic temperatures and thereby consume
significant energy. In Fig. 9, therefore, it can be seen that the
proportion of OPEX in TAC is high. In addition, high energy
consumption requires high compressor capacities, leading to
an increase in the compressor cost in CAPEX. In contrast, the
heat exchanger cost in CAPEX is quite small. That is why the
increase in the heat exchanger cost is not large even if the
MTA constraint value of the heat exchanger is quite low. In
other words, it is confirmed through this economic analysis
that a low MTA constraint value of a heat exchanger is bene-
ficial to TAC as well as process efficiency.
Discussion
In order to simulate a catalyst-filled heat exchanger, the
equivalent heat exchanger model can be used as shown in Fig. 3.
However, if OPC reaction is first applied in main cryogenic cycle
as shown in Fig. 10, the equivalent heat exchanger model in
simulation may cause problems in heat exchanger design. The
problem is inconsistency of composite curves in the heat
exchanger between reality and simulation, resulting in under-
estimation of the heat exchanger. For example, when the MTA

Fig. 11 e Composite curves for the equivalent heat exchanger models in simulation and the catalyst-filled heat exchangers
in actual: (a) MTA design criteria ¼ 0.5 K and (b) MTA design criteria ¼ 2 K.

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acteristics, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2022.05.293
 international journal of hydrogen energy xxx (xxxx) xxx 15

value of the equivalent heat exchanger model is designed to be 4) An economic analysis of the hydrogen liquefaction process
0.5 K in simulation, the resulting composite curves are shown in in consideration is performed, it is confirmed that rela-
Fig. 11(a). However, for the composite curves of the actual tively low MTA values of heat exchangers in hydrogen
catalyst-filled heat exchanger, it can be seen that temperature liquefaction processes are beneficial in terms of cost as
cross occurs. In the case of the actual catalyst-filled heat well as process efficiency.
exchanger, the hydrogen feed gas is cooled directly from 78 K to
71 K while the generated heat by OPC process is cooled simul- It is expected that the introduced simulation methodology
taneously. However, in the case of the equivalent heat in this study can be used as technical background data for
exchanger model in simulation, the temperature of the studies related to hydrogen liquefaction processes. As a limi-
hydrogen feed gas is raised to 88 K after converting non-equi- tation of this work, it should be noted that if the amount of
librium-H2 to equilibrium-H2 through the conversion reactor ortho-H2 converted to para-H2 in the equivalent heat
unit due to the exothermic reaction. Therefore, even if the heat exchanger model is large, composite curves of the heat
duty in the heat exchanger is the same, the increased temper- exchanger can be affected, resulting in infeasible simulation
ature of the inlet stream of the heat exchanger in simulation results. It can be possible to avoid this problem by properly
affects the composite curves and causes inaccurate MTA esti- distributing the ortho-/para-H2 conversion processes, or by
mation, resulting in problems such as temperature cross. In making sufficient margin for the heat exchanger. As a po-
Fig. 4(b), the heat of conversion at 80 K accounts for about one- tential future work, if other refrigerant cycles are used for
third of the total heat of conversion. Therefore, it can be seen large-capacity hydrogen liquefaction processes, additional
that the conversion heat at 71 K occupies more than one-third of requirements such as validation of different equations of state
the total conversion heat, and thereby the temperature of the may be considered.
stream converted to equilibrium-H2 increases significantly and
becomes higher than the temperature of the non-equilibrium-
H2 inlet stream. Consequently, the hot composite curve springs Declaration of competing interest
up in the high temperature region as shown in Fig. 11(a). In order
not to cause this problem, it is necessary to distribute the con- The authors declare that they have no known competing
version heat load by applying the OPC process from the end of financial interests or personal relationships that could have
the precooling cycle. Another method is to change the MTA appeared to influence the work reported in this paper.
design criteria. The MTA design criteria of the heat exchanger
can be changed to 2 K instead of 0.5 K to have sufficient margin
to prevent temperature cross. When the MTA design criteria is
Acknowledgement
modified to 2 K, the results are shown in Fig. 11(b). Since the MTA
criteria is designed with a sufficient margin, there is no tem-
This work was supported by the National Research Founda-
perature cross in the composite curves of the actual catalyst-
tion of Korea grant funded by the Korea government (MSIT)
filled heat exchanger.
(No. 2021M3H7A102621612), and the Institute of Engineering
Research, Seoul National University provided research facil-
ities for this work.
Conclusion
Nomenclature
A careful work is required to predict the properties of
hydrogen molecules composed of spin isomers. In addition,
catalytic reactions are usually required during the cooling Abbreviation
process of hydrogen in hydrogen liquefaction processes. For CO2 carbon dioxide
accurate simulation, in this study, a comprehensive simu- LH2 liquefied hydrogen
lation methodology for hydrogen liquefaction processes is LNG liquefied natural gas
presented. The following are important findings of this SEC specific energy consumption
paper: JT Joule-Thomson
H2 hydrogen
1) For modeling hydrogen liquefaction processes, MBWR Ortho-H2 ortho-hydrogen
equation can be used to obtain accurate results in pre- Para-H2 para-hydrogen
dicting hydrogen properties. In particular, compared to PR Normal-H2 normal hydrogen
and BWRS equations, the MBWR equation shows excellent Equilibrium-H2 equilibrium hydrogen
accuracy at cryogenic temperatures. OPC ortho-/para-hydrogen conversion
2) An equivalent heat exchanger model is introduced to EOS equation of state
simulate a catalyst-filled heat exchanger where a catalytic PR Peng-Robinson
reaction occurs during heat exchange. MBWR modified Benedict-Webb-Rubin
3) Ortho-/Para-H2 conversion results calculated from the MTA minimum temperature approach
equivalent heat exchanger model are compared with SRK Soave Redlich-Kwong
literature data, and it is confirmed that the results of the BWRS Benedict-Webb-Rubin-Starling
equivalent model are reasonable. NIST National Institute of Standards and Technology

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16 international journal of hydrogen energy xxx (xxxx) xxx

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