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Multiscale Molecular Modeling of Perfluoro- and Normal-Poly(Ethylene Oxide)

https://doi.org/10.2139/ssrn.4848482
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MARTINI Coarse-Grained Models of Polyethylene and Polypropylene
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The Configuration of the Polyoxyethylene Chain
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Molecular Dynamics of a Polymer in Mixed Solvent: Atactic Polystyrene in a Mixture of Cyclohexane and N,N-Dimethylformamide
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Mapping Atomistic Simulations to Mesoscopic Models: A Systematic Coarse-Graining Procedure for Vinyl Polymer Chains
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The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations
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A third-order rotational isomeric state model for poly(oxyethylene) based upon ab initio electronic structure analyses of model molecules
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Solution Properties of a Group of Perfluoropolyethers: Comparison of Unperturbed Dimensions
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Mixing of Isotactic and Syndiotactic Polypropylenes in the Melt
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Conformations of Perfluoropoly(oxyethylene) from Ab Initio Electronic Structure Calculations on Model Molecules
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Mapping Atomistic to Coarse-Grained Polymer Models Using Automatic Simplex Optimization To Fit Structural Properties
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Light-scattering characterization of poly(tetrafluoroethylene). 2. PTFE in perfluorotetracosane: molecular weight distribution and solution properties
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Miscibility of Poly(vinyl chloride) Melts Composed of Mixtures of Chains with Differing Stereochemical Composition and Stereochemical Sequence
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Monte Carlo Simulations Investigating the Threading of Cyclic Poly(ethylene oxide) by Linear Chains in the Melt
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Crossover from Unentangled to Entangled Dynamics in a Systematically Coarse-Grained Polystyrene Melt
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Enhanced Diffusion at Intermediate Stereochemical Composition in Polypropylene by Dynamical Monte Carlo
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Introduction of Short and Long Range Energies To Simulate Real Chains on the 2nnd Lattice
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Estimation of Long-Range Interaction in Coarse-Grained Rotational Isomeric State Polyethylene Chains on a High Coordination Lattice
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Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching
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Multiscale coarse graining of liquid-state systems
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Rotational isomeric state models for polyoxyethylene and polythiaethylene on a high coordination lattice
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Mapping of rotational isomeric state chains with asymmetric torsional potential energy functions on a high coordination lattice: Application to polypropylene
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Structural properties of poly(propylene oxide) from diffraction experiments and reverse Monte Carlo simulation
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Rotational isomeric state chains on a high coordination lattice: Dynamic Monte Carlo algorithm details
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A multiscale simulation model for poly(ethylene oxide)
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An Investigation of the Molecular Structure and Conformation of 1,2-Dimethoxyethane, CH3-O-CH2-CH2-O-CH3, in the Gas Phase.
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