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Nonequilibrium Molecular Dynamics Simulation of Liquid Crystals and Variational Principle for Nonequilibrium Steady States
Department of Materials and Environmental Chemistry, Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, Sweden.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science. Department of Materials and Environmental Chemistry, Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, Sweden; Centre of Advanced Research in Bionanoconjugates and Biopolymers, Petru Poni Institute of Macromolecular Chemistry, Iasi, Romania; State Key Laboratory of Materials-Oriented and Chemical Engineering, Nanjing Tech University, Nanjing, People’s Republic of China; University of Cagliari, Department of Chemical and Geological Sciences, Campus Monserrato, Monserrato, Italy.ORCID iD: 0000-0001-9783-4535
2023 (English)In: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier , 2023Chapter in book (Other academic)
Abstract [en]

The purpose of this article is to review molecular dynamics simulation of transport processes of liquid crystal model systems carried out during the last 30 years. In those processes a thermodynamic force or an external dissipative field drives a thermodynamic flux. Well-known examples are shear-flow and elongational flow, where a velocity gradient gives rise to a shear stress, and heat conduction where a temperature gradient drives a heat flow. In these transport processes it has been found that the director of the liquid crystal orients at a constant angle relative to the external dissipative field: In shear-flow the director orients at a constant angle relative to the streamlines, in elongational flow the director is either parallel or perpendicular to the elongation direction and during heat conduction the director is either parallel or perpendicular to the temperature gradient. The alignment angle has been found to be the one that minimizes the irreversible energy dissipation rate. This is in accordance with a recently proven theorem stating that this quantity is minimal in the linear regime of a non-equilibrium steady state. The most commonly used model system is based on the Gay-Berne fluid which can be regarded as a Lennard-Jones fluid generalized to elliptical molecular cores.

Place, publisher, year, edition, pages
Elsevier , 2023.
Keywords [en]
Alignment phenomena, Elongational flow, Heat conduction, Liquid crystals, Minimal irreversible energy dissipation rate, Molecular modeling, Nonequilibrium molecular dynamics simulation, Shear flow, Thermomechanical coupling
National Category
Other Engineering and Technologies not elsewhere specified
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-99780DOI: 10.1016/B978-0-12-821978-2.00091-XOAI: oai:DiVA.org:ltu-99780DiVA, id: diva2:1787912
Available from: 2023-08-15 Created: 2023-08-15 Last updated: 2023-08-15Bibliographically approved

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Laaksonen, Aatto

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