2022
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2021
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2020
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2019
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2018
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2017
General Methodology for Estimating the Stiffness of Polymer Chains from Their Chemical Constitution: A Single Unperturbed Chain Monte Carlo Algorithm
The spatial dimensions and the stiffness (characteristic ratio, C∞) of polymer chains are intimately related to key macroscopic properties such as the plateau modulus and the melt viscosity. Furthermore, these molecular features are very important in the selection and...
Simultaneous Description of Equilibrium, Interfacial, and Transport Properties of Fluids Using a Mie Chain Coarse-Grained Force Field
We propose an unequivocal top-down strategy to build state independent coarse-grained force fields based on the homonuclear Mie chain model. Then, this approach is applied to predict thermophysical properties (equilibrium, interfacial and transport) of nonassociating...
Microscopic Structure, Conformation, and Dynamics of Ring and Linear Poly(ethylene oxide) Melts from Detailed Atomistic Molecular Dynamics Simulations: Dependence on Chain Length and Direct Comparison with Experimental Data
We present results from very long (on the order of several microseconds) atomistic molecular dynamics (MD) simulations for the density, microscopic structure, conformation, and local and segmental dynamics of pure, strictly monodisperse ring and linear poly(ethylene...
2016
Carbon Dioxide Solubilities and Diffusivities in 1-Alkyl-3-methylimidazolium Tricyanomethanide Ionic Liquids: An Experimental and Modeling Study
The solubility and diffusivity of CO2 in a series of 1-alkyl-3methylimidazolium tricyanomethanide ionic liquids ([Cnmim][TCM] with n = 2, 4, 6, 7, 8; ILs) was studied using a magnetic suspension balance at temperatures ranging from 298 to 353 K and pressures up to 2...
2015
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2014
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2013
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2012
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2011
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2010
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