Mapping of Explicit Atom onto United Atom Potentials

McCoy, John D.; Curro, John G.

doi:10.1021/ma981060g

Cited by 62 publications

(66 citation statements)

References 21 publications

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“…It is also more convenient to represent a group of atoms as a spherical super atom with an isotropic potential, instead of an ellipsoidal super atom with anisotropic potential. In most studies, the super atom is defined to be a spherical particle [37,177,184,[189][190][191], but there are also some studies attempting to do generalizations for anisotropic potentials [192,193]. However, the potential functions and the coarse-grained MD simulations become rather complex, and only slightly higher accuracy can be achieved.…”

Section: (B) (A)mentioning

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: (B) (A)mentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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“…In order to determine the non-bond potential, reversible work [21] is used to map the explicit atoms onto coarse grained particles. This is obtained, using Equation (9), from the potential energy U between coarse-graining units sampled over lots of configurations [21].…”

Section: Cgmdmentioning

confidence: 99%

“…This is obtained, using Equation (9), from the potential energy U between coarse-graining units sampled over lots of configurations [21].…”

Section: Cgmdmentioning

confidence: 99%

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Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane

Morohoshi

Hayashi

2013

Polymers

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Abstract:We have established methods to evaluate key properties that are needed to commercialize polyelectrolyte membranes for fuel cell electric vehicles such as water diffusion, gas permeability, and mechanical strength. These methods are based on coarse-graining models. For calculating water diffusion and gas permeability through the membranes, the dissipative particle dynamics-Monte Carlo approach was applied, while mechanical strength of the hydrated membrane was simulated by coarse-grained molecular dynamics. As a result of our systematic search and analysis, we can now grasp the direction necessary to improve water diffusion, gas permeability, and mechanical strength. For water diffusion, a map that reveals the relationship between many kinds of molecular structures and diffusion constants was obtained, in which the direction to enhance the diffusivity by improving membrane structure can be clearly seen. In order to achieve high mechanical strength, the molecular structure should be such that the hydrated membrane contains narrow water channels, but these might decrease the proton conductivity. Therefore, an optimal design of the polymer structure is needed, and the developed models reviewed here make it possible to optimize these molecular structures.

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“…This scheme was first developed for the coarse-graining of small molecules in [19] and later extended to polymers in [4]. The interactions in the system consist of bonded interactions (H b ), which are short-range interactions between neighboring atoms in an individual polymer chain.…”

Section: Mccoy-curro Scheme For Off-lattice Systemsmentioning

confidence: 99%

Multibody Interactions in Coarse-Graining Schemes for Extended Systems

Are¹,

Katsoulakis²,

Plecháč³

et al. 2009

SIAM J. Sci. Comput.

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Abstract. In this paper we address the role of multibody interactions for the coarse-grained approximation of stochastic lattice systems. Such interaction potentials are often not included in coarse-graining schemes, as they can be computationally expensive. The multibody interactions are obtained from the error expansion of the reference measure which is, in many cases, chosen as a Gibbs measure corresponding to a local mean-field approximation. We identify the parameter that characterizes the level of approximation and its relation to the underlying interaction potential. The error analysis suggests strategies to overcome the computational costs due to evaluations of multibody interactions by additional approximation steps with controlled errors. We present numerical examples demonstrating that the inclusion of multibody interactions shows substantial improvement in dynamical simulations, e.g., of rare events and metastability in phase transitions regimes.

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Mapping of Explicit Atom onto United Atom Potentials

Cited by 62 publications

References 21 publications

Challenges in Multiscale Modeling of Polymer Dynamics

Challenges in Multiscale Modeling of Polymer Dynamics

Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane

Multibody Interactions in Coarse-Graining Schemes for Extended Systems

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