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Molecular Dynamics study of interaction of fluid LOGO HERE

with different super-hydrophobic surfaces

Deep M. Patel ; Kaustubh Rane
1 2

Institute of Technology, Nirma University, Ahmedabad, INDIA. 382481

1

2
Chemical Engineering Department, Indian Institute of Technology, Gandhinagar, INDIA. 382355

Motivation Models & Simulations Results

●
Concept of molecular engine. [Credits: M.Tech thesis work, 2019,
●
All the simulations were performed in LAMMPS open source
Utkarsh Saxena] software [3].
●At given T
●
All the solid surfaces and fluids are generated via suitable LJ
1
the droplet moves towards the interface joining two force field parameters.
heterogeneous surfaces (due to variable entropy distribution along the ●
LATGEN open source software [4] was used to design solid
surface of a solid). surfaces.
●As temperature is rised to T the droplet trangress the interface of the
●
PHANA open source software [5], PYTHON and MATLAB were
2
used to carry out post-processing calculations. LJ parameters of
surfaces and continues to move until its kinetic energy becomes zero the system under study are:
(due to solid-fluid interaction potential). 1. Solid: σ = 1; ε = 0.05
●Further as temperature is redcued to T the droplet moves back to 2. Liquid: σ = 1; ε = 1
1
3. Solid-Liquid: σ = 1; ε = 0.22
surface 1 after transgressing through interface of two solid surfaces.
4. Tr = 0.8 (reduced units) Figure 7. Contact angle determination by Hautman’s
●
In order to determine the effect of thermal motions of solids algorithm
on the interfacial properties, we have divided our simulation
work in two parts:
1. Simulation of all the nine solid surfaces without liquid slab
(to determine the actual lattice vibration at given T and
compare it with lattice vibrations in the presence of liquid
slab)
2. Simulation of all the nine solid surfaces with liquid slab (to
determine the effect of lattice vibration on the interfacial
properties )

Figure 1. Motion of nanodroplets on an Figure 2. Thermodynamic criterion for Figure 8. Contact angle calculation by Santiso’s algorithm
appropriate surface couple (S1: Strongly formation of surface couple [Credits: M.
attracting surface; S2: Weakly attracting Tech thesis work, 2019, Utkarsh NOTE: Details regarding PDOS curves, Phonon dispersion curves,
surface) [Credits: M. Tech thesis work, Saxena] Density-Density correlations (with lattice vibrations), etc. are still under
2019, Utkarsh Saxena] analysis.
●
Strongly attractive sites dampens the interfacial fluctuations of Conclusion
various fluid properties (eg: density, surface tension, viscosity,
etc.) while weakly attractive enhances the fluctuations of fluid It is apparent to conclude that in order to deduct the results which
properties. should quite closer to reality, one cannot simply switch off the
●
In order to achieve surface couple one must ensure that the phonon dispersion while simulating a system containing a solid
entropic contribution should not be compensated by each other. crystal. Additionally the density-density correlations, psi-psi
(Seff = -ΔƔƔeff / ΔƔT ≠ 0) correlations, z-z correlations and the contact angles are also
Figure 5. Snapshot of simulation of solid without liquid dependent on the lattice vibrations. An actual relation between all
●
Interfacial Entropy for weakly attractive surfaces are slab these quantities will be provided in our final report, which shall be
strongly dependent on density fluctuations.
useful to chemically design a surface as per desired wetting
Background properties. The order of surfaces having stronger density-density
correlation is:
●
Previous work [Credits: M. Tech thesis work, 2019, BCC > FCC > SC
Ashu Gupta] done in order to determine density The recent results [1,2] reported in literature have adopted Monte-
Carlo approach to draw the above predict properties at solid
fluctuations, correlations and density profiles was
(fixed)-liquid and liquid-gas interface. However the results
carried without considering the vibrations of solid reported in these articles might not agree with our ongoing study
atoms of the crystalline solids. since the solid surfaces were kept intact in the same. Thus our
●
The results shown below dictates that BCC possess work will provide realistic relations between solid-fluid interactions
and solid crystal structure, and thereby providing the pathway for
strongest density-density correlation (hence less manufacturing superoleophobic and superhydrophobic materials.
positive Seff) followed by FCC and SC (most positive
Seff ). References
A

B
Figure 3. Density-Density correlations on various fixed Figure 6. Simulation of solid surfaces with liquid slab
crystalline solid surfaces [Credits: M. Tech thesis work, [Credits: M. Tech thesis work, 2019, Ashu Gupta]
2019, Ashu Gupta]
Glimpses of Theory behind this work
●
Higher the interaction strength of solid-
liquid, shorter is the correlation length.
●
Phonon dispersion curves calculation: NLM-II,
●
Lower the interaction strength of solid- Hooke’s law, Green’s function of dynamic matrix
liquid, larger is the correlation length.
●
Intrinsic density profile: ITIM algorithms
●
PDOS curve: NLM-II, Hooke’s law, Green’s
function of dynamic matrix
●S
eff
and Ɣeff calculations: Second law of
thermodynamics
●
Contact angles: Santiso’s algorithm, Hautman’s
1. Chouksey S., Rane K., 2018. Transverse correlations
near solid-liquid interface: Influence of the crystal
structure of solid. Chem. Phys. 517, 188-197.
2. Rane K., Van der Vegt N.F.A., 2016. Using Grand
Canonical Monte Carlo Simulations to Understand the
Role of Interfacial Fluctuations on Solvation at the
Water-Vapor Interface, J. Phys. Chem. B. 120(26),
9697-9707.
3. S. Plimpton, Fast Parallel Algorithms for Short-
Range Molecular Dynamics, J Comp Phys, 117, 1-19
(1995). (Software link: http://lammps.sandia.gov)
4. Kong L.T., 2011. Phonon dispersion measured
directly from molecular dynamics simulations, Comp.
Phys. Comm. 182(10), 2201-2207.
5. Kong L.T., Denniston C., Muser M.H., 2011. An
improved version of the Green’s function molecular
dynamics method, Comp. Phys. Comm. 182(2), 540-
541.
Acknowledgment
We would like to sincerely thanks IIT Gandhinagar for providing us this
opportunity under SRIP, 2019 and thereby allowing us to use the vega
cluster facility of the campus and other HPC laboratory facilities available
within the premises.

algorithm Contact Information

Figure 4. Understanding of Density-Density correlations Dr. Kaustubh Rane: kaustubhrane@iitgn.ac.in
[Credits: M. Tech thesis work, 2019, Ashu Gupta] Deep M. Patel: 16bch043@nirmauni.ac.in

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