Accuracy, Transferability, and Efficiency of Coarse-Grained Models of Molecular Liquids

The Journal of Physical Chemistry. B
M G GuenzaI Y Lyubimov

Abstract

Coarse-graining (CG) approaches are becoming essential tools in the study of complex systems because they can considerably speed up computer simulations, with the promise of determining properties in a range of length scales and time scales never before possible. While much progress in this field has been achieved in recent years, application of CG methods is still inhibited by the limited understanding of a number of conceptual points that need to be resolved to open up the field of CG to a wide range of applications in material science and biology. In this paper, we present some of the key findings that emerged from the development of the integral equation theory of coarse-graining (IECG), which addresses some of the fundamental questions in coarse-graining. Although the IECG method pertains to the CG of polymer liquids, and specifically homopolymer melts are illustrated here, many of the results that emerge from the study of the IECG approach are general and apply to the CG of any molecular liquid. Through this method, we developed a formal relation between the statistical mechanics of CG and a number of predicted physical properties. On the basis of the theory of liquids, the IECG affords the analytical solution of the inte...Continue Reading

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Citations

Sep 26, 2019·Frontiers in Molecular Biosciences·Ewa Anna Oprzeska-Zingrebe, Jens Smiatek
Apr 9, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jens Smiatek
Sep 17, 2020·The Journal of Chemical Physics·G J Agur SevinkIgnacio Pagonabarraga
Nov 22, 2020·The Journal of Chemical Physics·Brooke E HusicCecilia Clementi
Jan 27, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ryan J Szukalo, W G Noid
Mar 1, 2021·The Journal of Chemical Physics·Marvin P BernhardtNico F A van der Vegt
May 5, 2021·The Journal of Chemical Physics·Jiang WangCecilia Clementi
Sep 20, 2019·The Journal of Physical Chemistry. B·Wenchang WuAndreas P Fröba

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