Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment

2018 ◽  
Vol 51 (23) ◽  
pp. 9798-9815 ◽  
Author(s):  
A. P. Sgouros ◽  
A. T. Lakkas ◽  
G. Megariotis ◽  
D. N. Theodorou
Keyword(s):  
Monte Carlo ◽  
Brownian Dynamics ◽  
Kinetic Monte Carlo ◽  
Gradient Theory ◽  
Free Surfaces ◽  
Atomistic Calculations ◽  
Square Gradient Theory ◽  
Mesoscopic Simulations

scholarly journals Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code

Polymers ◽  
2018 ◽  
Vol 10 (10) ◽  
pp. 1156 ◽  
Author(s):  
Grigorios Megariotis ◽  
Georgios Vogiatzis ◽  
Aristotelis Sgouros ◽  
Doros Theodorou
Keyword(s):  
Monte Carlo ◽  
Equation Of State ◽  
Kinetic Monte Carlo ◽  
Polymer Network ◽  
Polymer Networks ◽  
Test System ◽  
Helmholtz Energy ◽  
Coarse Grained ◽  
Crosslinked Polymer ◽  
Mesoscopic Simulations

In previous work by the authors, a new methodology was developed for Brownian dynamics/kinetic Monte Carlo (BD/kMC) simulations of polymer melts. In this study, this methodology is extended for dynamical simulations of crosslinked polymer networks in a coarse-grained representation, wherein chains are modeled as sequences of beads, each bead encompassing a few Kuhn segments. In addition, the C++ code embodying these simulations, entitled Engine for Mesoscopic Simulations for Polymer Networks (EMSIPON) is described in detail. A crosslinked network of cis-1,4-polyisoprene is chosen as a test system. From the thermodynamic point of view, the system is fully described by a Helmholtz energy consisting of three explicit contributions: entropic springs, slip springs and non-bonded interactions. Entanglements between subchains in the network are represented by slip springs. The ends of the slip springs undergo thermally activated hops between adjacent beads along the chain backbones, which are tracked by kinetic Monte Carlo simulation. In addition, creation/destruction processes are included for the slip springs at dangling subchain ends. The Helmholtz energy of non-bonded interactions is derived from the Sanchez–Lacombe equation of state. The isothermal compressibility of the polymer network is predicted from equilibrium density fluctuations in very good agreement with the underlying equation of state and with experiment. Moreover, the methodology and the corresponding C++ code are applied to simulate elongational deformations of polymer rubbers. The shear stress relaxation modulus is predicted from equilibrium simulations of several microseconds of physical time in the undeformed state, as well as from stress-strain curves of the crosslinked polymer networks under deformation.

Monte Carlo as Brownian dynamics

1998 ◽  
Vol 94 (3) ◽  
pp. 447-454 ◽  
Author(s):  
D.M. HEYES ◽  
A.C. BRANKA
Keyword(s):  
Monte Carlo ◽  
Brownian Dynamics

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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