PMID- 35171594
OWN - NLM
STAT- MEDLINE
DCOM- 20220422
LR  - 20220422
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 126
IP  - 8
DP  - 2022 Mar 3
TI  - Coarse-Grained Dynamically Accurate Simulations of Ionic Liquids: [pyr14][TFSI] 
      and [EMIM][BF(4)].
PG  - 1819-1829
LID - 10.1021/acs.jpcb.1c08107 [doi]
AB  - In this work, coarse-grained (CG) models for two different sets of ionic liquids 
      were developed from atomistic molecular dynamics (MD) reference systems, 
      expanding their system size and time duration capabilities. The bonded force 
      field of the CG systems was built using harmonic oscillator potential (HOP) 
      fitting, while the nonbonded force field was generated with the multiscale 
      coarse-graining (MS-CG) approach based on force matching. The dynamics of each 
      system were corrected using the probability distribution function-based 
      coarse-grained molecular dynamics (PDF-based CGMD) method. The structure and 
      dynamics of each system were proven to match reference system data at two 
      temperature scales. CG models and force fields for these liquids were developed 
      to exemplify a general purpose methodology for producing MD results of ionic 
      liquids and other fluids with accurate structural as well as dynamic properties. 
      As an application, developed ionic liquids CG models were then applied to study 
      vacuum-interface interaction. Density profile results of vacuum-interface 
      exposure show significant deviation from bulk behavior. At the interface, 
      multilayer ordering of ionic liquids is predicted to be similar to those observed 
      from an experimental work. This ordering is intensified by decreasing temperature 
      and use of the PDF-based CGMD method as opposed to conventional CG methods.
FAU - Stoffel, Tyler D
AU  - Stoffel TD
AUID- ORCID: 0000-0003-2244-5505
AD  - Department of Mechanical Engineering, University of Kentucky, Lexington, Kentucky 
      40506, United States.
FAU - Haskins, Justin B
AU  - Haskins JB
AUID- ORCID: 0000-0003-4435-9018
AD  - Thermal Protections Branch, NASA Ames Research Center, Moffett Field, California 
      94035, United States.
FAU - Lawson, John W
AU  - Lawson JW
AD  - Intelligent Systems Division, NASA Ames Research Center, Moffett Field, 
      California 94035, United States.
FAU - Markutsya, Sergiy
AU  - Markutsya S
AUID- ORCID: 0000-0002-3452-1782
AD  - Department of Mechanical Engineering, University of Kentucky, Paducah, Kentucky 
      42001, United States.
LA  - eng
PT  - Journal Article
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20220216
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
RN  - 0 (Ionic Liquids)
SB  - IM
MH  - *Ionic Liquids/chemistry
MH  - Molecular Dynamics Simulation
MH  - Temperature
EDAT- 2022/02/17 06:00
MHDA- 2022/04/23 06:00
CRDT- 2022/02/16 17:11
PHST- 2022/02/17 06:00 [pubmed]
PHST- 2022/04/23 06:00 [medline]
PHST- 2022/02/16 17:11 [entrez]
AID - 10.1021/acs.jpcb.1c08107 [doi]
PST - ppublish
SO  - J Phys Chem B. 2022 Mar 3;126(8):1819-1829. doi: 10.1021/acs.jpcb.1c08107. Epub 
      2022 Feb 16.