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Application of non-equilibrium molecular dynamics simulations to calculate nanoconfined fluid velocity profiles

Grant number: 19/04681-9
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): April 01, 2019
Effective date (End): March 31, 2020
Field of knowledge:Engineering - Chemical Engineering
Principal Investigator:Luís Fernando Mercier Franco
Grantee:Giovane Oliveira de Carvalho
Home Institution: Faculdade de Engenharia Química (FEQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:18/02713-8 - Molecular dynamics of confined fluids: equilibrium and transport properties, AP.JP

Abstract

The nanoflow of confined fluids has singular features that preclude a direct application of the models commonly applied to flows of unconfined fluids. Through non-equilibrium molecular dynamics simulations, available nowadays in open codes such as LAMMPS, the velocity profiles of a fluid confined between crystalline nanowalls can be calculated. This sort of simulation can help us to elucidate the influence of the interaction potential between the atoms of the confining material and the fluid particles on the velocity profiles. In this project, the response in terms of the momentum transfer for a hypothetical Lennard-Jones fluid confined by nanowalls composed by face cubic centered crystals will be investigated. The top crystalline wall will be pulled at a constant speed in a parallel direction to the confinement whereas the bottom crystalline wall will be pulled at the same speed but to an opposite direction.