Effective force coarse-graining

Wang, Yanting; Noid, W. G.; Liu, Pu; Voth, Gregory A.

doi:10.1039/b819182d

Cited by 134 publications

(166 citation statements)

References 32 publications

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“…Therefore, they also have good transferability and can be systematically modified to include multibody effects, such as the effect of solvent in implicit-solvent models [160,161]. There are three methods belonging to the derived coarse-graining methods: pair potential of mean force [160], effective force coarse-graining [162] and conditional reversible work [163]. For a comparison between these methods, we refer to [43].…”

Section: Iterative Boltzmann Inversion Methodsmentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the past two decades, a number of different multiscale computational techniques have been developed that can be divided into three categories: (i) coarse-graining methods for generic polymers; (ii) systematic coarse-graining methods and (iii) multiple-scale-bridging methods. In this work, we discuss and compare eleven different multiscale computational techniques falling under these categories and assess them critically according to their ability to provide a rigorous link between polymer chemistry and rheological material properties. For each technique, the fundamental ideas and equations are introduced, and the most important results or predictions are shown and discussed. On the one hand, this review provides a comprehensive tutorial on multiscale computational techniques, which will be of interest to readers newly entering this field; on the other, it presents a critical discussion of the future opportunities and key challenges in the multiscale geometric mapping matrix between all-atomistic and coarse-grained models N number of monomers per chain N e entanglement length, which is the number of monomers between two entanglements n v number of polymer chains per unit volume n ij (n 0 (r ij )) entanglement number (at equilibrium) between particle pairs i and j p r , P R configurational probability distributions in all-atomistic and coarse-grained models, respectively R ee end-to-end distance of polymer chain R G radius of gyration of polymer chain s segment index/contour length variable along primitive chain S(q) single chain coherent dynamic scattering function Z number of entanglements per chain, defined as Z = N/N e α exponent in standard Mittag-Leffler function σ

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Section: Iterative Boltzmann Inversion Methodsmentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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“…Details of the coarse-graining procedure can be found in the original papers. 26,27 Partial charges are present on the imidazolium ring site, the 3-methyl group, the first four methylene sites bound to nitrogen 1 and the anion, while the remaining carbon groups of the hexadecyl chain bear no charge. Simulations for 512 ion pairs were run in the NPT ensemble using the DL_POLY software.…”

Section: Introductionmentioning

confidence: 99%

Insights on the Isotropic-to-Smectic A Transition in Ionic Liquid Crystals from Coarse-Grained Molecular Dynamics Simulations: The Role of Microphase Segregation

2015

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We have investigated the role of microphase segregation as the driving force in the stabilization of thermotropic ionic liquid crystals of smectic type. To this end we have applied the heterogeneity order parameter, initially proposed for ionic liquids, to the coarse-grained molecular dynamics simulation results for a model system of an imidazolium nitrate ionic liquid crystal, [C16mim][NO3], whose phase diagram was recently studied. We have found that the heterogeneity order parameters become larger when the system goes through the transition from the isotropic phase to the smectic A phase as the temperature decreases. This can be understood by considering that, in the smectic A phase, the layered structure allows the tail groups to have a degree of aggregation larger than that in the isotropic phase. Our results highlight the role of microsegregation in the stabilization of ionic liquid crystals, which cannot be revealed by the commonly used translational and orientational order parameters used to describe liquid crystal phases.

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“…Many recent studies have investigated the transferability of structure-motivated CG models and some progress has been achieved. [62,63,91,[96][97][98][99][100][101][102][103][104][105] Nevertheless, the transferability of such models is unclear a priori. Consequently, it is important to systematically and carefully characterize the transferability of structure-motivated CG models, including those developed by the g-YBG approach.…”

Section: Introductionmentioning

confidence: 99%

Generalized‐Yvon–Born–Green Model of Toluene

Ellis

Rudzinski

Noid

2011

Macro Theory & Simulations

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Coarse‐grained (CG) models provide a highly efficient computational means for investigating complex processes that evolve on large length‐scales or long time‐scales. The predictive capability of these models relies upon their ability to reproduce the relevant structural properties of accurate, though prohibitively expensive, atomistic models. The many‐body potential of mean force (PMF) is the appropriate potential for a CG model that quantitatively reproduces the structure of an underlying atomistic model. Because this PMF cannot be readily calculated or simulated, several methods attempt to systematically approximate this PMF with relatively simple molecular mechanics potentials. Recently, we have proposed a generalized‐Yvon–Born–Green (g‐YBG) approach to determine approximate potentials for accurate CG models directly from structural information. In the present work, we demonstrate the mechanism by which the g‐YBG approach employs simple structural information to characterize and approximate the many‐body PMF. We then employ this approach to parameterize a three site CG model for liquid toluene. We demonstrate that this model accurately reproduces the structural properties of an all‐atom model. Moreover, using this model system, we demonstrate the variational nature of the method and investigate the sensitivity of the model to the CG mapping. Finally, we briefly investigate the transferability of the CG model to different temperatures.magnified image

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Effective force coarse-graining

Cited by 134 publications

References 32 publications

Challenges in Multiscale Modeling of Polymer Dynamics

Challenges in Multiscale Modeling of Polymer Dynamics

Insights on the Isotropic-to-Smectic A Transition in Ionic Liquid Crystals from Coarse-Grained Molecular Dynamics Simulations: The Role of Microphase Segregation

Generalized‐Yvon–Born–Green Model of Toluene

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