PMID- 37589407
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20230817
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 159
IP  - 7
DP  - 2023 Aug 21
TI  - A temperature-dependent length-scale for transferable local density potentials.
LID - 074104 [pii]
LID - 10.1063/5.0157815 [doi]
AB  - Recent coarse-grained (CG) models have often supplemented conventional pair 
      potentials with potentials that depend upon the local density around each 
      particle. In this work, we investigate the temperature-dependence of these local 
      density (LD) potentials. Specifically, we employ the multiscale coarse-graining 
      (MS-CG) force-matching variational principle to parameterize pair and LD 
      potentials for one-site CG models of molecular liquids at ambient pressure. The 
      accuracy of these MS-CG LD potentials quite sensitively depends upon the 
      length-scale, rc, that is employed to define the local density. When the local 
      density is defined by the optimal length-scale, rc*, the MS-CG potential often 
      accurately describes the reference state point and can provide reasonable 
      transferability across a rather wide range of temperatures. At ambient pressure, 
      the optimal LD length-scale varies linearly with temperature over a very wide 
      range of temperatures. Moreover, if one adopts this temperature-dependent LD 
      length-scale, then the MS-CG LD potential appears independent of temperature, 
      while the MS-CG pair potential varies linearly across this temperature range. 
      This provides a simple means for predicting pair and LD potentials that 
      accurately model new state points without performing additional atomistic 
      simulations. Surprisingly, at certain state points, the predicted potentials 
      provide greater accuracy than MS-CG potentials that were optimized for the state 
      point.
CI  - (c) 2023 Author(s). Published under an exclusive license by AIP Publishing.
FAU - Szukalo, Ryan J
AU  - Szukalo RJ
AUID- ORCID: 0000-0002-3893-9502
AD  - Department of Chemistry, Penn State University, University Park, Pennsylvania 
      16802, USA.
FAU - Noid, W G
AU  - Noid WG
AUID- ORCID: 0000-0001-9675-8489
AD  - Department of Chemistry, Penn State University, University Park, Pennsylvania 
      16802, USA.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
SB  - IM
EDAT- 2023/08/17 12:42
MHDA- 2023/08/17 12:43
CRDT- 2023/08/17 08:25
PHST- 2023/05/11 00:00 [received]
PHST- 2023/07/18 00:00 [accepted]
PHST- 2023/08/17 12:43 [medline]
PHST- 2023/08/17 12:42 [pubmed]
PHST- 2023/08/17 08:25 [entrez]
AID - 2906863 [pii]
AID - 10.1063/5.0157815 [doi]
PST - ppublish
SO  - J Chem Phys. 2023 Aug 21;159(7):074104. doi: 10.1063/5.0157815.