相关论文: Peridynamic Model for Single-Layer Graphene Obtain…

Based on the wormlike chain model, a coarse-grained description of the nonlinear dynamics of a weakly bending semiflexible polymer is developed. By means of a multiple scale perturbation analysis, a length-scale separation inherent to the…

We examine the fracture mechanics of tearing graphene. We present a molecular dynamics simulation of the propagation of cracks in clamped, free-standing graphene as a function of the out-of-plane force. The geometry is motivated by…

Simulations of condensed matter systems often focus on the dynamics of a few distinguished components but require integrating the dynamics of the full system. A prime example is a molecular dynamics simulation of a (macro)molecule in…

Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this…

Tissue dynamics and collective cell motion are crucial biological processes. Their biological machinery is mostly known, and simulation models such as the "active vertex model" (AVM) exist and yield reasonable agreement with experimental…

We develop a machine-learning method for coarse-graining condensed-phase molecular systems using anisotropic particles. The method extends currently available high-dimensional neural network potentials by addressing molecular anisotropy. We…

Electrostatic interactions between macroions largely govern the equilibrium thermodynamic and dynamical properties of charge-stabilized colloidal suspensions and polyelectrolyte solutions. Predicting the properties of such complex,…

Graphene is a truly two-dimensional atomic crystal with exceptional electronic and mechanical properties. Whereas conventional bulk and thin-film materials have been studied extensively, the key mechanical properties of graphene, such as…

Understanding the atomistic mechanism in graphene growth is crucial for controlling the number of layers or domain sizes to meet practical needs. In this work, focusing on the growth of graphene by chemical vapor deposition on copper…

In this paper, a continuum mechanics model of graphene is proposed, and its analytical solution is derived. Graphene is modeled as a doubly-periodic thin elastic plate with a hexagonal cell having a circular hole at the hexagon center.…

We have proposed an efficient parameterization method for a recent variant of the Gay-Berne potential for dissimilar and biaxial particles and demonstrated it for a set of small organic molecules. Compared to the previously proposed…

This work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two fundamentally different classical…

Central to most applications involving monolayer graphene is its mechanical response under various stress states. To date most of the work reported is of theoretical nature and refers to tension and compression loading of model graphene.…

We demonstrate insights into the three-dimensional structure of defects in graphene, in particular grain boundaries, obtained via a new approach from two transmission electron microscopy images recorded at different angles. The structure is…

We demonstrate that a single layer of graphene subject to a superlattice potential nearly commensurate to a $\sqrt{3} \times \sqrt{3}$ supercell exactly maps to the chiral model of twisted bilayer graphene, albeit with half as many degrees…

We present a computer-assisted approach to coarse-graining the evolutionary dynamics of a system of nonidentical oscillators coupled through a (fixed) network structure. The existence of a spectral gap for the coupling network graph…

We develop a hydrodynamic description of transport properties in graphene-based systems which we derive from the quantum kinetic equation. In the interaction-dominated regime, the collinear scattering singularity in the collision integral…

We present a novel thermodynamically guided, low-noise, time-scale bridging, and pertinently efficient strategy for the dynamic simulation of microscopic models for complex fluids. The systematic coarse-graining method is exemplified for…

Graphene-based nanofolds (GNFs) are edge-connected 2D stacked monolayers originated from single-layer graphene. Graphene-based nanoscrolls (GNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral…

Simulating large proteins using traditional molecular dynamics (MD) is computationally demanding. To address this challenge, we propose a novel tree-structured coarse-grained model that efficiently captures protein dynamics. By leveraging a…