Hierarchical simulation approach to structure and dynamics of polymers
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[1] P. E. Rouse. A Theory of the Linear Viscoelastic Properties of Dilute Solutions of Coiling Polymers , 1953 .
[2] Doros N. Theodorou,et al. Variable Connectivity Method for the Atomistic Monte Carlo Simulation of Polydisperse Polymer Melts , 1995 .
[3] Weitao Yang,et al. A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules , 1995 .
[4] Andrei A. Gusev,et al. Dynamics of small molecules in dense polymers subject to thermal motion , 1993 .
[5] D. V. Krevelen. Properties of Polymers , 1990 .
[6] D. Frenkel,et al. Mechanism of thickness determination in polymer crystals , 1998 .
[7] V. Bulatov,et al. Plastic deformation in glassy polymers by atomistic and mesoscopic simulations , 1995 .
[8] Denis J. Evans,et al. Constrained molecular dynamics: Simulations of liquid alkanes with a new algorithm , 1986 .
[9] Kurt Kremer,et al. From many monomers to many polymers: Soft ellipsoid model for polymer melts and mixtures , 1998 .
[10] N. Maurits,et al. The dynamic mean-field density functional method and its application to the mesoscopic dynamics of quenched block copolymer melts , 1997 .
[11] D. Theodorou,et al. Coupling of Penetrant and Polymer Motions During Small-Molecule Diffusion In a Glassy Polymer , 1997 .
[12] W. V. Gunsteren,et al. Dynamics of small molecules in bulk polymers , 1994 .
[13] Wolfgang Paul,et al. A mapping of realistic onto abstract polymer models and an application to two bisphenol polycarbonates , 1994 .
[14] W. Mattice,et al. Rotational isomeric state models for polyoxyethylene and polythiaethylene on a high coordination lattice , 1996 .
[15] A. G. Schlijper,et al. Computer simulation of dilute polymer solutions with the dissipative particle dynamics method , 1995 .
[16] C. Mak,et al. Transferable tight-bonding potential for hydrocarbons , 1995 .
[17] Søren Toxvaerd,et al. Molecular dynamics calculation of the equation of state of alkanes , 1990 .
[18] Bruce R. Gelin,et al. Molecular modeling of polymer structures and properties , 1994 .
[19] Ignacio Pagonabarraga,et al. Self-consistent dissipative particle dynamics algorithm , 1998 .
[20] Heermann,et al. Hybrid Monte Carlo method for condensed-matter systems. , 1992, Physical review. B, Condensed matter.
[21] D. Theodorou,et al. Atomistic Simulation of Polymer Melt Elasticity: Calculation of the Free Energy of an Oriented Polymer Melt , 1998 .
[22] D. Heermann,et al. Ellipsoidal potential parameterization for bisphenol-A polycarbonate , 1996 .
[23] Martin Kröger,et al. On a quantity describing the degree of chain entanglement in linear polymer systems , 1994 .
[24] Matthias Rehahn,et al. Rotational Isomeric State Models in Macromolecular Systems , 1997 .
[25] Steven W. Smith,et al. Large-scale molecular dynamics study of entangled hard-chain fluids. , 1995, Physical review letters.
[26] Abhinandan Jain,et al. Constant temperature constrained molecular dynamics: The Newton-Euler inverse mass operator method , 1996 .
[27] Albert H. Widmann,et al. Monte Carlo algorithms for the atomistic simulation of condensed polymer phases , 1995 .
[28] A. Ladd. Numerical simulations of particulate suspensions via a discretized Boltzmann equation. Part 1. Theoretical foundation , 1993, Journal of Fluid Mechanics.
[29] Kurt Kremer,et al. The bond fluctuation method: a new effective algorithm for the dynamics of polymers in all spatial dimensions , 1988 .
[30] S. Edwards,et al. The Theory of Polymer Dynamics , 1986 .
[31] Kurt Kremer,et al. Simulation of Polymer Melts. II. From Coarse-Grained Models Back to Atomistic Description , 1998 .
[32] Electrostatic multipole representation of a polypeptide chain: An algorithm for simulation of polypeptide properties , 1996 .
[33] G. Rutledge,et al. Molecular simulation of the intercrystalline phase of chain molecules , 1998 .
[34] Kurt Kremer,et al. Simulation of polymer melts. I. Coarse‐graining procedure for polycarbonates , 1998 .
[35] Smoothed-particle method for phase separation in polymer mixtures , 1997 .
[36] H. Tobita. Random sampling technique to predict the molecular weight distribution in nonlinear polymerization , 1996 .
[37] S. L. Dixon,et al. Fast, accurate semiempirical molecular orbital calculations for macromolecules , 1997 .
[38] Jean-Paul Ryckaert,et al. Molecular dynamics of liquid n-butane near its boiling point , 1975 .
[39] A. A. Gusev,et al. Atomistically Modeling the Chemical Potential of Small Molecules in Dense Polymer Microstructures. 1. Method , 1997 .
[40] Pemra Doruker,et al. Reverse Mapping of Coarse-Grained Polyethylene Chains from the Second Nearest Neighbor Diamond Lattice to an Atomistic Model in Continuous Space , 1997 .
[41] K. Binder,et al. The Monte Carlo Method in Condensed Matter Physics , 1992 .
[42] Akira Onuki. Phase transitions of fluids in shear flow , 1997 .
[43] A. Baumgärtner. Simulations of Macromolecules , 1992 .
[44] A. Leach. Molecular Modelling: Principles and Applications , 1996 .
[45] B. Forrest,et al. Accelerated equilibration of polymer melts by time‐coarse‐graining , 1995 .
[46] Kurt Binder,et al. Modeling polyethylene with the bond fluctuation model , 1997 .
[47] J. H. Weiner,et al. Simulated polymer melt stress relaxation. II. Search for entanglements , 1995 .
[48] A. Voter. Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events , 1997 .
[49] Hans Christian Öttinger,et al. Stochastic Processes in Polymeric Fluids , 1996 .
[50] Sutton,et al. Computational materials synthesis. I. A tight-binding scheme for hydrocarbons. , 1996, Physical review. B, Condensed matter.
[51] D. Y. Yoon,et al. Force field for simulations of 1,2-dimethoxyethane and poly(oxyethylene) based upon ab initio electronic structure calculations on model molecules , 1993 .
[52] N. Maurits,et al. Application of free energy expansions to mesoscopic dynamics of copolymer melts using a Gaussian chain molecular model , 1997 .
[53] B. Forrest,et al. Generalized coordinate hybrid Monte Carlo , 1994 .
[54] P. B. Warren,et al. DISSIPATIVE PARTICLE DYNAMICS : BRIDGING THE GAP BETWEEN ATOMISTIC AND MESOSCOPIC SIMULATION , 1997 .
[55] R. H. Boyd,et al. Prediction of polymer crystal structures and properties: a method utilizing simultaneous inter- and intramolecular energy minimization , 1988 .
[56] J. Banavar,et al. Computer Simulation of Liquids , 1988 .
[57] D. Y. Yoon,et al. Chain Motion in an Unentangled Polyethylene Melt: A Critical Test of the Rouse Model by Molecular Dynamics Simulations and Neutron Spin Echo Spectroscopy , 1998 .
[58] Masao Doi,et al. Adsorption Dynamics. Extension of Self-Consistent Field Theory to Dynamical Problems , 1997 .
[59] Witten,et al. Individual entanglements in a simulated polymer melt. , 1996, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.
[60] N. Maurits,et al. Mesoscopic dynamics of copolymer melts: From density dynamics to external potential dynamics using nonlocal kinetic coupling , 1997 .
[61] R. O. Jones,et al. Density functional study of polypropylene and its submolecules , 1997 .
[62] Daan Frenkel,et al. The effect of chain stiffness on the phase behaviour of isolated homopolymers , 1997 .
[63] B. Forrest,et al. Hybrid Monte Carlo simulations of dense polymer systems , 1994 .
[64] Y. Termonia,et al. Kinetic model for tensile deformation of polymers , 1987 .
[65] U. Suter,et al. Detailed molecular structure of a vinyl polymer glass , 1985 .