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Methods Of Generating Dense Relaxed Amorphous Polymer Samples For Use In Dynamic Simulations

J. McKechnie, D. Brown, J. Clarke
Published 1992 · Chemistry

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A comparison is made between different methods of generating relaxed dense amorphous systems of model linear polymer chains. One of them, referred to as phantom chain growth (PCG), has many advantages when compared with self-avoiding random walk procedures. In PCG chains are grown under non-excluded volume conditions such that successive torsion angles in a chain occur with a probability which is related to immediately adjacent torsion angles only. A series of experiments on a polyethylene-like designed to test the effect of preparational history and heat treatment on the relaxation of the amorphous samples is reported

This paper is referenced by
Molecular dynamics of polymer growth
Reinier L C Akkermans (1998)
Can Biochemistry Usefully Guide the Search for Better Polymer Electrolytes?
James W. Halley (2013)
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Juan Cortés (2010)
Molecular dynamics simulation based evaluation of glass transition temperatures of polystyrene in the presence of carbon dioxide
A. K. Srivastava (2010)
Bridging the Gap Between Atomistic and Coarse-Grained Models of Polymers: Status and Perspectives
J. Baschnagel (2000)
The preparation of polymer melt samples for computer simulation studies
D. Brown (1994)
A topology preserving method for generating equilibrated polymer melts in computer simulations.
G. Subramanian (2010)
Heat flux expressions that satisfy the conservation laws in atomistic system involving multibody potentials
Yao Fu (2015)
A molecular dynamics study of chain configurations in n‐alkane‐like liquids
D. Brown (1994)
Preparation of bulk melt chain configurations of polycyclic polymers
S. Neyertz (2001)
Molecular dynamics simulation of microstructure and counterion transport in dry ionic heteropolymers
C. Wong (2002)
Large deformation mechanism of glassy polyethylene polymer nanocomposites: Coarse grain molecular dynamics study
Yao Fu (2015)
A molecular dynamics study on the strength and ductility of high Tg polymers
A. Negi (2006)
A comparison of pure and mixed-gas permeation of nitrogen and methane in 6FDA-based polyimides as studied by molecular dynamics simulations
I. Tanis (2018)
Simulation of polyethylene oxide: Improved structure using better models for hydrogen and flexible walls
J. Halley (2001)
Using vibrational mode analysis for predicting the coefficient of thermal expansion of amorphous polymers
S. Shenogin (2009)
Structure and dynamics of selenium chain melts: A molecular dynamics study
N. G. Almarza (1993)
Direct Equilibration and Characterization of Polymer Melts for Computer Simulations
L. Moreira (2015)
Molecular Dynamics Investigations of Polystyrene-Based Binary Thin Film Systems: Interfacial Properties and Mechanical Behavior
C. Alleman (2011)
A molecular dynamics study of the failure modes of a glassy polymer confined between rigid walls
Udit Kulmi (2006)
Structure and dynamics of water confined in a polyamide reverse-osmosis membrane: A molecular-simulation study
M. Ding (2014)
Molecular dynamics of polymer melts-Simulation of growth and coarse-grained modeling.
Reinier L C Akkermans (2000)
Short-range order effects in amorphous polycondensates as studied by spin polarized diffuse neutron scattering and simulation
C. Lamers (1994)
On the structure and rejection of ions by a polyamide membrane in pressure-driven molecular dynamics simulations
M. Ding (2015)
Investigations into the applicability of rubber elastic analogy to hardening in glassy polymers
D. Mahajan (2010)
Fully atomistic models of the surface of amorphous polyethylene
Dayong He (1997)
On computing stress in polymer systems involving multi-body potentials from molecular dynamics simulation.
Yao Fu (2014)
The Effect of the Initial Guess Generator on Molecular Mechanics Calculations
O. G. Pascua (2003)
Etude par simulation moléculaire de la solubilité et de la diffusion de gaz dans des matrices polymères
F. Faure (2007)
Pressure-driven molecular dynamics simulations of water transport through a hydrophilic nanochannel
R. Richard (2016)
Insights into traction-separation phenomena of graphene-cis-1,4-polyisoprene interface using molecular dynamics
Jeeno Jose (2017)
Computation of densities, bulk moduli and glass transition temperatures of vinylic polymers from atomistic simulation
N. Metatla (2006)
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