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Aluru, Narayana R. Moradzadeh, Alireza 2018-09-04T20:26:32Z 2018-09-04T20:26:32Z 2018-02-09 2018-05 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. Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2018-08-31 without embargo terms The student, Alireza Moradzadeh, accepted the attached license on 2018-02-08 at 10:37. The student, Alireza Moradzadeh, submitted this Thesis for approval on 2018-02-08 at 10:43. This Thesis was approved for publication on 2018-02-09 at 10:36. DSpace SAF Submission Ingestion Package generated from Vireo submission #12034 on 2018-08-31 at 17:08:15 Made available in DSpace on 2018-09-04T20:26:32Z (GMT). No. of bitstreams: 2 MORADZADEH-THESIS-2018.pdf: 1333207 bytes, checksum: 43a45eb3caafa8844fd08a4bde6d5bde (MD5) LICENSE.txt: 4215 bytes, checksum: 340e853a5fbab69865f2fc037abc0ebf (MD5) Previous issue date: 2018-02-09 application/pdf http://hdl.handle.net/2142/100898 en Copyright 2018 Alireza Moradzadeh Coarse-Graining, Ionic Liquid, Relative Entropy, Lagrange Multiplier Systematic coarse-graining of ionic liquid text text Mechanical Sci & Engineering Mechanical Engineering University of Illinois at Urbana-Champaign Thesis M.S.