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• W2949274639 abstract "A first-principle multiscale modeling approach is presented, which is derived from the solution of the Ornstein-Zernike equation for the coarse-grained representation of polymer liquids. The approach is analytical, and for this reason is transferable. It is here applied to determine the structure of several polymeric systems, which have different parameter values, such as molecular length, monomeric structure, local flexibility, and thermodynamic conditions. When the pair distribution function obtained from this procedure is compared with the results from a full atomistic simulation, it shows quantitative agreement. Moreover, the multiscale procedure accurately captures both large and local scale properties while remaining computationally advantageous." @default.
• W2949274639 created "2019-06-27" @default.
• W2949274639 creator A5029347729 @default.
• W2949274639 creator A5041417822 @default.
• W2949274639 creator A5087430767 @default.
• W2949274639 date "2009-09-08" @default.
• W2949274639 modified "2023-09-27" @default.
• W2949274639 title "Multiscale Modeling of Coarse-Grained Macromolecular Liquids" @default.
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• W2949274639 hasPublicationYear "2009" @default.
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