Particle-Shape Effect on Thermophysical Properties of Model Liquid Systems. Solutions of Hard Spherocylinders
DOI:
https://doi.org/10.15407/ujpe66.10.873Keywords:
Monte Carlo method, thermophysical properties, influence of particle shape, free or available volumeAbstract
Thermophysical parameters (density, adiabatic and isothermal elastic moduli, thermal expansion coefficient, and Joule–Thomson coefficient) of a solutions of hard spherocylinders with various elongations have been determined using the Monte Carlo method applied to an isothermal-isobaric ensemble characterized by the reduced temperature T = 1.0 and the reduced pressures P = 1.0 and 3.5. It is shown that the shape of the particles, provided that their volumes are invariant, affects the thermophysical properties of the studied solutions indirectly through the free or available volume of the system, rather than the volume fraction occupied by the particles.
References
I.I. Adamenko, L.A. Bulavin. Physics of Liquids and Liquid Systems (ASMI, 2006) (in Ukrainian) [ISBN: 966-7653-32-3].
A. Furrer, J. Mesot, Th. Strassle. Neutron Scattering In Condensed Matter Physics (WSPC, 2009) [ISBN-13: 978-9810248314].
L.A. Bulavin. Neutron Diagnostics of Liquid Matter State (Institute for Safety Problems of Nuclear Power Plants, 2012) (in Ukrainian) [ISBN: 978-966-02-6196-3].
L.A. Bulavin, O.A. Kyzyma, A.V. Nosovskyi. Neutron Diagnostics of Fullerene Solutions (Institute for Safety Problems of Nuclear Power Plants, 2019) (in Ukrainian) [ISBN: 978-966-02-8922-2].
L.A. Bulavin, N.V. Vygornitskii, N.I. Lebovka. Computer Modeling of Physical Systems (Intellekt, 2011) (in Russian)[ISBN: 978-5-91559-101-0].
GROMACS [https://www.gromacs.org].
LAMMPS Molecular Dynamics Simulator [https://lammps.sandia.gov].
Lee-Ping Wang, T.J. Martinez, V.S. Pande. Building force fields: An automatic, systematic, and reproducible approach. J. Phys. Chem. Lett. 5, 1885 (2014).
https://doi.org/10.1021/jz500737m
G. Pages, V. Gilard, R. Martino, M. Malrt-Martino. Pulsed-field gradient nuclear magnetic resonance measurements (PFG NMR) for diffusion ordered spectroscopy (DOSY) mapping Analyst 142, 3771 (2017).
https://doi.org/10.1039/C7AN01031A
R. Lustig. Direct molecular NVT simulation of the isobaric heat capacity, speed of sound and Joule-Thomson coefficient Mol. Simul. 37, 457 (2011).
https://doi.org/10.1080/08927022.2011.552244
A.N. Grigoriev, T.V. Kleshchonok, I.V. Markov, L.A. Bulavin. Monte-Carlo determination of adiabatic compressibility of hard spheres Mol. Simul. 46, 905 (2020).
https://doi.org/10.1080/08927022.2020.1789124
P.A. Monson, D.A. Kofke. Solid-fluid equilibrium: Insights from simple molecular models. Adv. Chem. Phys. 115, 113 (2000).
https://doi.org/10.1002/9780470141748.ch2
M. Marechal H.H. Goetzke, A. Hartel, H. Lowen. Inhomogeneous fluids of colloidal hard dumbbells: Fundamental measure theory and Monte Carlo simulations J. Chem. Phys. 135, 234510 (2011).
https://doi.org/10.1063/1.3664742
M. Dijkstra. Entropy-driven phase transitions in colloids: From spheres to anisotropic particles. Adv. Chem. Phys. 156, 35 (2014).
https://doi.org/10.1002/9781118949702.ch2
D. Frenkel. Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, 2001) [ISBN: 0-12-267351-4].
V.Ya. Antonchenko, A.S. Davydov, V.V. Ilyin. Fundamentals of Physics of Water (Naukova Dumka, 1991) (in Russian) [ISBN: 978-5-458-41070-0].
C. Vega, S. Lago, E. de Miguel. A fast algorithm to evaluate the shortest distance between rods Comput. Chem. 18, 55 (1994). https://doi.org/10.1016/0097-8485(94)80023-5
M.P. Allen, D.J. Tildesley. Computer Simulation of Liquids (Clarendon Press, 1986) [ISBN-13: 978-0198556459].
J.D. van der Waals. On the Continuity of the Gaseous and Liquid State (Dover Publication Inc., 1988) [ISBN: 0-486-49593-0].
W. Hoover, N. Hoover, K. Hanson. Exact hard disk free volume. J. Phys. Chem. 70, 1837 (1979). https://doi.org/10.1063/1.437660
R.J. Speedy. Pressure of hard-sphere systems. J. Phys. Chem. 92, 2016 (1988). https://doi.org/10.1021/j100318a061
J.-L. Barrat, J.-P. Hansen. Basic Concepts for Simple and Complex Liquids (Cambridge University Press, 2003) [ISBN-13: 978-0521789530]. https://doi.org/10.1017/CBO9780511606533
Downloads
Published
How to Cite
Issue
Section
License
Copyright Agreement
License to Publish the Paper
Kyiv, Ukraine
The corresponding author and the co-authors (hereon referred to as the Author(s)) of the paper being submitted to the Ukrainian Journal of Physics (hereon referred to as the Paper) from one side and the Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine, represented by its Director (hereon referred to as the Publisher) from the other side have come to the following Agreement:
1. Subject of the Agreement.
The Author(s) grant(s) the Publisher the free non-exclusive right to use the Paper (of scientific, technical, or any other content) according to the terms and conditions defined by this Agreement.
2. The ways of using the Paper.
2.1. The Author(s) grant(s) the Publisher the right to use the Paper as follows.
2.1.1. To publish the Paper in the Ukrainian Journal of Physics (hereon referred to as the Journal) in original language and translated into English (the copy of the Paper approved by the Author(s) and the Publisher and accepted for publication is a constitutive part of this License Agreement).
2.1.2. To edit, adapt, and correct the Paper by approval of the Author(s).
2.1.3. To translate the Paper in the case when the Paper is written in a language different from that adopted in the Journal.
2.2. If the Author(s) has(ve) an intent to use the Paper in any other way, e.g., to publish the translated version of the Paper (except for the case defined by Section 2.1.3 of this Agreement), to post the full Paper or any its part on the web, to publish the Paper in any other editions, to include the Paper or any its part in other collections, anthologies, encyclopaedias, etc., the Author(s) should get a written permission from the Publisher.
3. License territory.
The Author(s) grant(s) the Publisher the right to use the Paper as regulated by sections 2.1.1–2.1.3 of this Agreement on the territory of Ukraine and to distribute the Paper as indispensable part of the Journal on the territory of Ukraine and other countries by means of subscription, sales, and free transfer to a third party.
4. Duration.
4.1. This Agreement is valid starting from the date of signature and acts for the entire period of the existence of the Journal.
5. Loyalty.
5.1. The Author(s) warrant(s) the Publisher that:
– he/she is the true author (co-author) of the Paper;
– copyright on the Paper was not transferred to any other party;
– the Paper has never been published before and will not be published in any other media before it is published by the Publisher (see also section 2.2);
– the Author(s) do(es) not violate any intellectual property right of other parties. If the Paper includes some materials of other parties, except for citations whose length is regulated by the scientific, informational, or critical character of the Paper, the use of such materials is in compliance with the regulations of the international law and the law of Ukraine.
6. Requisites and signatures of the Parties.
Publisher: Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine.
Address: Ukraine, Kyiv, Metrolohichna Str. 14-b.
Author: Electronic signature on behalf and with endorsement of all co-authors.
.png){kind=small}
