Systematic coarse-graining of ionic liquid

Moradzadeh, Alireza

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https://hdl.handle.net/2142/100898 Copy

Description

Title

Systematic coarse-graining of ionic liquid

Author(s)

Moradzadeh, Alireza

Issue Date

2018-02-09

Director of Research (if dissertation) or Advisor (if thesis)

Aluru, Narayana R.

Department of Study

Mechanical Sci & Engineering

Discipline

Mechanical Engineering

Degree Granting Institution

University of Illinois at Urbana-Champaign

Degree Name

M.S.

Degree Level

Thesis

Keyword(s)

Coarse-Graining, Ionic Liquid, Relative Entropy, Lagrange Multiplier

Abstract

We develop coarse-grained force fields (CGFFs) for computationally efficient and accurate molecular simulation of imidazolium-based ionic liquids (ILs). To obtain CGFF parameters, we employ a systematic coarse-graining approach based on the relative entropy (RE) method to reproduce not only the structure but also the thermodynamic properties of the reference all-atom molecular model. Our systematic coarse-graining approach adds a constraint to the RE minimization using Lagrange Multiplier in order to reproduce thermodynamic properties such as pressure. The Boltzmann inversion technique is used to obtain the bonded interactions, and the non-bonded and long-range electrostatic interactions are obtained using the constrained relative entropy (CRE) method, developed in this thesis. The structure and pressure obtained from the coarse-grained (CG) models for different alkyl chain lengths are in agreement with the all-atom molecular dynamics simulations at different thermodynamic states. We also find that the dynamical properties, such as diffusion, of the CG model compare well with the experimental data. The methodology developed here for reproduction of thermodynamic properties and treatment of long-range Coulombic interaction is applicable to other soft-matter.

Graduation Semester

2018-05

Type of Resource

text

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http://hdl.handle.net/2142/100898

Copyright and License Information

Copyright 2018 Alireza Moradzadeh

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