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1
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0039716422
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Molecular dynamics modelling of amorphous polymers
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R.J. Young, Haward R.N. London: Chapman and Hall
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Clarke JHR. Molecular dynamics modelling of amorphous polymers. Young RJ, Haward RN. The Physics of Glassy Polymers. 1997;33-83 Chapman and Hall, London.
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(1997)
The Physics of Glassy Polymers
, pp. 33-83
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Clarke, J.H.R.1
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2
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11744270687
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Chain motion in an unentangled polyethylene melt: A critical test of the rouse model by molecular dynamics simulations and neutron spin echo spectroscopy
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Paul W, Smith GD, Yoon DY, Farago B, Rathgeber S, Zirkel A, Willner L, Richter D. Chain motion in an unentangled polyethylene melt: a critical test of the rouse model by molecular dynamics simulations and neutron spin echo spectroscopy. Phys Rev Lett. 80:1998;2346-2349.
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(1998)
Phys Rev Lett
, vol.80
, pp. 2346-2349
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Paul, W.1
Smith, G.D.2
Yoon, D.Y.3
Farago, B.4
Rathgeber, S.5
Zirkel, A.6
Willner, L.7
Richter, D.8
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3
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0032023263
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Molecular dynamics simulation of amorphous poly(ethylene terephthalate)
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Hedenqvist MS, Bharadwaj R, Boyd RH. Molecular dynamics simulation of amorphous poly(ethylene terephthalate). Macromolecules. 31:1998;1556-1564.
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(1998)
Macromolecules
, vol.31
, pp. 1556-1564
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Hedenqvist, M.S.1
Bharadwaj, R.2
Boyd, R.H.3
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5
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0000511644
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Subglass chain dynamics and relaxation in polyethylene
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of special interest. 450 ns molecular dynamics simulations are used to characterize the γ-process in amorphous polyethylene and to show reasonable agreement for relaxation times with dielectric relaxation data. The process is dominated by correlated next-nearest-neighbour conformational transitions.
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Jin Y, Boyd RH. Subglass chain dynamics and relaxation in polyethylene. of special interest J Chem Phys. 108:1998;9912-9923 450 ns molecular dynamics simulations are used to characterize the γ-process in amorphous polyethylene and to show reasonable agreement for relaxation times with dielectric relaxation data. The process is dominated by correlated next-nearest-neighbour conformational transitions.
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(1998)
J Chem Phys
, vol.108
, pp. 9912-9923
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Jin, Y.1
Boyd, R.H.2
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6
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0031540080
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Local chain dynamics of a model polycarbonate near glass transition temperature: A molecular dynamics simulation
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Fan CF, Cagin T, Shi W, Smith KA. Local chain dynamics of a model polycarbonate near glass transition temperature: a molecular dynamics simulation. Macromol Theory Simul. 6:1997;83-102.
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(1997)
Macromol Theory Simul
, vol.6
, pp. 83-102
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Fan, C.F.1
Cagin, T.2
Shi, W.3
Smith, K.A.4
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7
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4243661501
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Constrained reaction coordinate dynamics for the simulation of rare events
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Carter EA, Ciccotti G, Hynes JT, Kapral R. Constrained reaction coordinate dynamics for the simulation of rare events. Chem Phys Lett. 156:1989;472-477.
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(1989)
Chem Phys Lett
, vol.156
, pp. 472-477
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Carter, E.A.1
Ciccotti, G.2
Hynes, J.T.3
Kapral, R.4
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8
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0031559726
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Modeling of methyl group rotations in PMMA
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Nicholson TM, Davies GR. Modeling of methyl group rotations in PMMA. Macromolecules. 30:1997;5501-5505.
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(1997)
Macromolecules
, vol.30
, pp. 5501-5505
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Nicholson, T.M.1
Davies, G.R.2
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9
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0000308040
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Coupling of penetrant and polymer motions during small-molecule diffusion in a glassy polymer
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Greenfield ML, Theodorou DN. Coupling of penetrant and polymer motions during small-molecule diffusion in a glassy polymer. Molec Simul. 19:1997;329.
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(1997)
Molec Simul
, vol.19
, pp. 329
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Greenfield, M.L.1
Theodorou, D.N.2
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10
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0031276891
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Transition-state theory model for the diffusion coefficients of small penetrants in glassy polymers
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of special interest. This article shows that the occasional jumps between cavities which characterize diffusion of small molecules in a polymer can be treated using transition state theory. Experimental trends can be reproduced using semi-empirical means of estimating the activation energy frequency factor and jump lenght.
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GrayWeale AA, Henchman RH, Gilbert RG, Greenfield M, Theodorou DN. Transition-state theory model for the diffusion coefficients of small penetrants in glassy polymers. of special interest Macromolecules. 30:1997;7296-7306 This article shows that the occasional jumps between cavities which characterize diffusion of small molecules in a polymer can be treated using transition state theory. Experimental trends can be reproduced using semi-empirical means of estimating the activation energy frequency factor and jump lenght.
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(1997)
Macromolecules
, vol.30
, pp. 7296-7306
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Grayweale, A.A.1
Henchman, R.H.2
Gilbert, R.G.3
Greenfield, M.4
Theodorou, D.N.5
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11
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0031556522
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Atomistically modeling the chemical potential of small molecules in dense polymer microstructures. 2. Water sorption by polyamides
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Knopp B, Suter UW. Atomistically modeling the chemical potential of small molecules in dense polymer microstructures. 2. Water sorption by polyamides. Macromolecules. 30:1997;6114-6119.
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(1997)
Macromolecules
, vol.30
, pp. 6114-6119
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Knopp, B.1
Suter, U.W.2
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12
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0037520356
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Diffusion of water in swollen poly(vinyl alcohol) membranes studied by molecular dynamics simulation
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MullerPlathe F. Diffusion of water in swollen poly(vinyl alcohol) membranes studied by molecular dynamics simulation. J Membrane Sci. 141:1998;147-154.
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(1998)
J Membrane Sci
, vol.141
, pp. 147-154
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Mullerplathe, F.1
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13
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33748634073
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Living polymers - ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium
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of special interest. Shows that ab initio molecular dynamics simulations based on density functional theory can be used directly to study the initiation step of polymerization reactions.
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Rothlisberger U, Sprik M, Klein ML. Living polymers - ab initio molecular dynamics study of the initiation step in the polymerization of isoprene induced by ethyl lithium. of special interest J Chem Soc Faraday Trans. 94:1998;501-508 Shows that ab initio molecular dynamics simulations based on density functional theory can be used directly to study the initiation step of polymerization reactions.
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(1998)
J Chem Soc Faraday Trans
, vol.94
, pp. 501-508
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Rothlisberger, U.1
Sprik, M.2
Klein, M.L.3
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14
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0031232810
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Young modulus of crystalline polyethylene from ab initio molecular dynamics
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Hageman JCL, Meier RJ, Heinemann M, deGroot RA. Young modulus of crystalline polyethylene from ab initio molecular dynamics. Macromolecules. 30:1997;5953-5957.
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(1997)
Macromolecules
, vol.30
, pp. 5953-5957
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Hageman, J.C.L.1
Meier, R.J.2
Heinemann, M.3
Degroot, R.A.4
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15
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0000225467
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Orthorhombic phase of crystalline polyethylene: A constant pressure path-integral Monte Carlo study
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Martonak R, Paul W, Binder K. Orthorhombic phase of crystalline polyethylene: a constant pressure path-integral Monte Carlo study. Phys Rev E. 57:1998;2425-2437.
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(1998)
Phys Rev e
, vol.57
, pp. 2425-2437
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Martonak, R.1
Paul, W.2
Binder, K.3
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16
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0000432930
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Equation of state of alkanes 2
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Toxvaerd S. Equation of state of alkanes 2. J Chem Phys. 107:1997;5197-5204.
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(1997)
J Chem Phys
, vol.107
, pp. 5197-5204
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Toxvaerd, S.1
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17
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0000116495
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Thermodynamic properties of the Williams, OPLS-AA, and MMFF94 all-atom force fields for normal alkanes
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Chen B, Martin MG, Siepmann JI. Thermodynamic properties of the Williams, OPLS-AA, and MMFF94 all-atom force fields for normal alkanes. J Phys Chem B. 102:1998;2578-2586.
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(1998)
J Phys Chem B
, vol.102
, pp. 2578-2586
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Chen, B.1
Martin, M.G.2
Siepmann, J.I.3
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18
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0031275824
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Computer simulations of poly(ethylene oxide): Force field, PVT diagram and cyclization behaviour
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Rigby D, Sun H, Eichinger BE. Computer simulations of poly(ethylene oxide): force field, PVT diagram and cyclization behaviour. Polym Int. 44:1997;311-330.
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(1997)
Polym Int
, vol.44
, pp. 311-330
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Rigby, D.1
Sun, H.2
Eichinger, B.E.3
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19
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0032002863
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United atom force field for molecular dynamics simulations of 1,4-polybutadine based on quantum chemistry calculations on model molecules
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Smith GD, Paul W. United atom force field for molecular dynamics simulations of 1,4-polybutadine based on quantum chemistry calculations on model molecules. J Phys Chem A. 102:1998;1200-1208.
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(1998)
J Phys Chem a
, vol.102
, pp. 1200-1208
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Smith, G.D.1
Paul, W.2
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20
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0030733958
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Monte Carlo simulations of polymer dynamics: Recent advances
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Binder K, Paul W. Monte Carlo simulations of polymer dynamics: recent advances. J Polym Sci Part B-Polym Phys. 35:1997;1-31.
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(1997)
J Polym Sci Part B-Polym Phys
, vol.35
, pp. 1-31
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Binder, K.1
Paul, W.2
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21
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0000873516
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From many monomers to many polymers: Soft ellipsoid model for polymer melts and mixtures
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Murat M, Kremer K. From many monomers to many polymers: soft ellipsoid model for polymer melts and mixtures. J Chem Phys. 108:1998;4340-4348.
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(1998)
J Chem Phys
, vol.108
, pp. 4340-4348
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Murat, M.1
Kremer, K.2
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22
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5544242655
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Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
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of special interest. This paper describes a method of parametrizing large scale simulations effectively describing millions of atoms by firstly performing simulations of molecular fragments retaining all atomistic details to derive Flory χ-parameters, then using these results as input to a dissipative particle dynamics simulation to study the formation of micelles, networks, mesophases, and so on.
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Groot D, Warren PB. Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation. of special interest J Chem Phys. 107:1997;4423-4435 This paper describes a method of parametrizing large scale simulations effectively describing millions of atoms by firstly performing simulations of molecular fragments retaining all atomistic details to derive Flory χ-parameters, then using these results as input to a dissipative particle dynamics simulation to study the formation of micelles, networks, mesophases, and so on.
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(1997)
J Chem Phys
, vol.107
, pp. 4423-4435
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Groot, D.1
Warren, P.B.2
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23
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0000856655
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Fluid particle model
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Espanol P. Fluid particle model. Phys Rev E. 57:1998;2930-2948.
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(1998)
Phys Rev e
, vol.57
, pp. 2930-2948
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Espanol, P.1
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24
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0032523567
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Self-consistent dissipative particle dynamics algorithm
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Pagonabarraga I, Hagen MHJ, Frenkel D. Self-consistent dissipative particle dynamics algorithm. Europhys Lett. 42:1998;377-382.
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(1998)
Europhys Lett
, vol.42
, pp. 377-382
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Pagonabarraga, I.1
Hagen, M.H.J.2
Frenkel, D.3
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25
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0032003667
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Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates
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Tschop W, Kremer K, Batoulis J, Burger T, Hahn O. Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates. Acta Polym. 49:1998;61-74.
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(1998)
Acta Polym
, vol.49
, pp. 61-74
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Tschop, W.1
Kremer, K.2
Batoulis, J.3
Burger, T.4
Hahn, O.5
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26
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0032002911
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Simulation of polymer melts. II. From coarse-grained models back to atomistic description
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Tschop W, Kremer K, Hahn O, Batoulis J, Burger T. Simulation of polymer melts. II. From coarse-grained models back to atomistic description. Acta Polym. 49:1998;75-79.
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(1998)
Acta Polym
, vol.49
, pp. 75-79
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Tschop, W.1
Kremer, K.2
Hahn, O.3
Batoulis, J.4
Burger, T.5
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27
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0032073182
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Dynamic simulation of diblock copolymer microphase separation
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of outstanding interest. This demonstrates the strengths of the dissipative particle dynamics method, in this case predicting the dynamical pathway along which a block copolymer melt finds its equilibrium structure after a temperature quench.
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Groot RD, Madden TJ. Dynamic simulation of diblock copolymer microphase separation. of outstanding interest J Chem Phys. 108:1998;8713-8724 This demonstrates the strengths of the dissipative particle dynamics method, in this case predicting the dynamical pathway along which a block copolymer melt finds its equilibrium structure after a temperature quench.
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(1998)
J Chem Phys
, vol.108
, pp. 8713-8724
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Groot, R.D.1
Madden, T.J.2
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