PMID- 17125381
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20070116
LR  - 20070323
IS  - 1520-6106 (Print)
IS  - 1520-5207 (Linking)
VI  - 110
IP  - 47
DP  - 2006 Nov 30
TI  - An automatic coarse-graining and fine-graining simulation method: application on 
      polyethylene.
PG  - 24093-100
AB  - Multiscale modeling of a polymeric system is a challenging task in polymer 
      physics. Here we introduce a bottom-up and then top-down scheme for the 
      simulation of polyethylene (PE). The coarse-grained numerical potential for PE is 
      derived through an automatic updating program by mapping its radial distribution 
      function (RDF) from the Lowe-Andersen temperature controlling (LA) simulation 
      onto the one from detailed molecular dynamics (MD) simulation. This 
      coarse-grained numerical potential can be applied in larger systems under the 
      same thermodynamic conditions. We have tested the reliability of the derived 
      potential in two ways. First, the blends of different linear low-density 
      polyethylene (LLDPE) with high-density polyethylene (HDPE) have been simulated in 
      LA with the coarse-grained numerical potentials and reasonable results are 
      obtained. Moreover, Rouse scaling behavior is reproduced for monodispersed 
      polymeric systems with different chain lengths. The atomistic details of the 
      beads can be reintroduced into the coarse-grained HDPE and LLDPE/HDPE models, 
      followed by a few MD runs to alleviate the local tension induced by this 
      fine-graining procedure. The equilibrated large atomistic system can then be used 
      for further studies.
FAU - Chen, Li-Jun
AU  - Chen LJ
AD  - State Key Laboratory of Theoretical and Computational Chemistry, Institute of 
      Theoretical Chemistry, Jilin University, Changchun 130023, China.
FAU - Qian, Hu-Jun
AU  - Qian HJ
FAU - Lu, Zhong-Yuan
AU  - Lu ZY
FAU - Li, Ze-Sheng
AU  - Li ZS
FAU - Sun, Chia-Chung
AU  - Sun CC
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
EDAT- 2006/11/28 09:00
MHDA- 2006/11/28 09:01
CRDT- 2006/11/28 09:00
PHST- 2006/11/28 09:00 [pubmed]
PHST- 2006/11/28 09:01 [medline]
PHST- 2006/11/28 09:00 [entrez]
AID - 10.1021/jp0644558 [doi]
PST - ppublish
SO  - J Phys Chem B. 2006 Nov 30;110(47):24093-100. doi: 10.1021/jp0644558.