A coarse-grained model for polyethylene glycol polymer

Journal of Chemical Physics

Volumn 135, Issue 21, 2011, Pages

  Wang, Qifei ^a   Keffer, David J ^a   Nicholson, Donald M ^b  

^a University of Tennessee Knoxville   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOLTZMANN INVERSION; COARSE GRAINED MODELS; COARSE-GRAINED; COARSE-GRAINED MOLECULAR DYNAMICS; DEGREE OF POLYMERIZATION; FAST CONVERGENCE; INITIAL GUESS; INVERSION PROCEDURE; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; ONE-STEP METHODS; ORNSTEIN-ZERNIKE EQUATIONS; PAIR CORRELATION FUNCTIONS; PARAMETERIZED; PERCUS-YEVICK APPROXIMATIONS;

BOLTZMANN EQUATION; COMPUTATIONAL EFFICIENCY; DISTRIBUTION FUNCTIONS; DYNAMICS; GLYCOLS; MOLECULAR DYNAMICS; POLYETHYLENE GLYCOLS; POLYETHYLENES; THERMOPLASTICS;

COMPUTER SIMULATION;

MACROGOL DERIVATIVE;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; POLYMERIZATION; THERMODYNAMICS;

MOLECULAR DYNAMICS SIMULATION; POLYETHYLENE GLYCOLS; POLYMERIZATION; THERMODYNAMICS;

EID: 83455243132     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3664623     Document Type: Article

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54. See supplementary material at http://dx.doi.org/10.1063/1.3664623 E-JCPSA6-135-025145 for (1) detailed comparison of pair correlation functions by iteration, (2) analysis of dynamical behavior, and (3) plots of coarse-grained bonded potentials.