PMID- 25812678
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20150910
LR  - 20150409
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 17
IP  - 16
DP  - 2015 Apr 28
TI  - On the importance of shear dissipative forces in coarse-grained dynamics of 
      molecular liquids.
PG  - 10795-804
LID - 10.1039/c4cp06116k [doi]
AB  - In this work we demonstrate from first principles that the shear frictions 
      describing dissipative forces in the direction normal to the vector connecting 
      the coarse-grained (CG) particles in dissipative particle dynamics (DPD) could be 
      dominant for certain real molecular liquids at high-resolution coarse-graining. 
      This is in contrast to previous works on bottom-up DPD modeling and indicates 
      that such liquids cannot be simulated accurately using the conventional form of 
      DPD which relies only on frictions in the radial direction. Specifically, we 
      describe the development of fully bottom-up CG models for liquid 
      hexahydro-1,3,5-trinitro-s-triazine (RDX) which are incorporated into the DPD 
      method. Consistent with the microscopic foundation of DPD dynamics, the 
      conservative part of the DPD models is obtained by the multi-scale 
      coarse-graining (MS-CG) approach, which implements the pairwise decomposition of 
      the atomistic potential of mean force (PMF) in CG coordinates. The radial and 
      shear distant-dependent friction coefficients in a parameter-free form are 
      derived systematically from microscopic velocity and force correlation data along 
      system trajectories using a recently proposed approach [J. Chem. Phys., 2014, 
      140, 104104]. The shear dissipative forces for the reported system appear to be 
      dominant. We discuss the implications of dominant shear dissipation on dynamical 
      and transport properties of CG liquids such as diffusion and viscosity as 
      revealed by simulations of liquid RDX using the new MS-CG/DPD models.
FAU - Izvekov, Sergei
AU  - Izvekov S
AD  - Weapons and Materials Research Directorate, U.S. Army Research Laboratory, 
      Aberdeen Proving Ground, Maryland 21005, USA. sergiy.izvyekov.civ@mail.mil.
FAU - Rice, Betsy M
AU  - Rice BM
LA  - eng
PT  - Journal Article
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
EDAT- 2015/03/31 06:00
MHDA- 2015/03/31 06:01
CRDT- 2015/03/28 06:00
PHST- 2015/03/28 06:00 [entrez]
PHST- 2015/03/31 06:00 [pubmed]
PHST- 2015/03/31 06:01 [medline]
AID - 10.1039/c4cp06116k [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2015 Apr 28;17(16):10795-804. doi: 10.1039/c4cp06116k.