PMID- 16494412
OWN - NLM
STAT- MEDLINE
DCOM- 20070727
LR  - 20060223
IS  - 1520-6106 (Print)
IS  - 1520-5207 (Linking)
VI  - 110
IP  - 8
DP  - 2006 Mar 2
TI  - Multiscale coarse-graining of ionic liquids.
PG  - 3564-75
AB  - A recently developed multiscale coarse-graining (MS-CG) approach for obtaining 
      coarse-grained force fields from fully atomistic molecular dynamics simulation is 
      applied to the challenging case of the EMIM+NO3- ionic liquid. The force-matching 
      in the MS-CG methodology is accomplished with an explicit separation of bonded 
      and nonbonded forces. While the nonbonded forces are adopted from this 
      force-matching approach, the bonded forces are obtained from fitting the 
      statistical configurational data from the atomistic simulations. The many-body 
      electronic polarizability is also successfully broken into effective pair 
      interactions. With a virial constraint fixing the system pressure, the MS-CG 
      models rebuild satisfactory structural and thermodynamic properties for different 
      temperatures. The MS-CG model developed from a modest atomistic simulation is 
      therefore suitable for simulating much larger systems, because the coarse-grained 
      models show significant time integration efficiency. This approach is expected to 
      be general for coarse-graining other ionic liquids, as well as many other 
      liquid-state systems. The limitations of the present coarse-graining procedure 
      are also discussed.
FAU - Wang, Yanting
AU  - Wang Y
AD  - Center for Biophysical Modeling and Simulation and Department of Chemistry, 
      University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 
      84112-0850, USA.
FAU - Izvekov, Sergei
AU  - Izvekov S
FAU - Yan, Tianying
AU  - Yan T
FAU - Voth, Gregory A
AU  - Voth GA
LA  - eng
PT  - Journal Article
PT  - Research Support, U.S. Gov't, Non-P.H.S.
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
RN  - 0 (Ionic Liquids)
SB  - IM
MH  - *Algorithms
MH  - Ionic Liquids/*chemistry
MH  - Temperature
EDAT- 2006/02/24 09:00
MHDA- 2007/07/28 09:00
CRDT- 2006/02/24 09:00
PHST- 2006/02/24 09:00 [pubmed]
PHST- 2007/07/28 09:00 [medline]
PHST- 2006/02/24 09:00 [entrez]
AID - 10.1021/jp0548220 [doi]
PST - ppublish
SO  - J Phys Chem B. 2006 Mar 2;110(8):3564-75. doi: 10.1021/jp0548220.