An advanced Monte Carlo method for the equilibration of model long-chain branched polymers with a well-defined molecular architecture: Detailed atomistic simulation of an H-shaped polyethylene melt

2003 ◽  
Vol 118 (6) ◽  
pp. 2451 ◽  
Author(s):  
Nikos Ch. Karayiannis ◽  
Ageliki E. Giannousaki ◽  
Vlasis G. Mavrantzas
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Atomistic Simulation ◽  
Branched Polymers ◽  
Molecular Architecture ◽  
Polyethylene Melt ◽  
Long Chain

Nonequilibrium Monte Carlo simulations of entangled polymer melts under steady shear flow

Soft Matter ◽  
2019 ◽  
Vol 15 (26) ◽  
pp. 5271-5281
Author(s):  
Eun Jung Roh ◽  
Chunggi Baig
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Shear Flow ◽  
Thermodynamic Formalism ◽  
Nonequilibrium Thermodynamic ◽  
Steady Shear Flow ◽  
Nonequilibrium States ◽  
Entangled Polymer ◽  
Entangled Polymer Melts ◽  
Polyethylene Melt

Atomistic snapshots of a C400H802entangled polyethylene melt system at equilibrium and nonequilibrium states in shear flow, as generated by the GENERIC Monte Carlo method based on expanded nonequilibrium thermodynamic formalism.

Atomistic Simulation of SiC Growth at the SiC(0001)/Si1-XCx Interface by the Monte Carlo Method

2011 ◽  
Vol 679-680 ◽  
pp. 87-90
Author(s):  
Makoto Itoh ◽  
Tsuyoshi Uda ◽  
Jun Nara ◽  
Takahisa Ohno
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Atomistic Simulation ◽  
Lattice Spacing ◽  
Potential Surface ◽  
Exchange Process ◽  
Simulation Method ◽  
Local Minima ◽  
The Monte Carlo Method ◽  
Local Relaxation

We developed the computer simulation method to study growth of SiC at the SiC(0001)/Si1-xCx interface based on the Monte Carlo method. Energy is calculated by using the Tersoff potential and the lattice spacing is sub-divided to enable the structural relaxation in a dicrete manner. Before making an attempt for the atomic difusion via the species exchange process in the Metropolis alogrithm, local relaxation is carried out to locate atoms at the local minima of the potential surface. Then, parallel computation is carried out to thermally equilibrate a system.

Outbursts of comet Schwassmann-Wachmann 1, and the cloud of interplanetary boulders

1974 ◽  
Vol 22 ◽  
pp. 307 ◽  
Author(s):  
Zdenek Sekanina
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Interplanetary Space ◽  
Porous Matrix ◽  
Maximum Diameter ◽  
Expansion Velocity ◽  
Solid Constituent ◽  
Meteoric Material ◽  
Periodic Comet

AbstractIt is suggested that the outbursts of Periodic Comet Schwassmann-Wachmann 1 are triggered by impacts of interplanetary boulders on the surface of the comet’s nucleus. The existence of a cloud of such boulders in interplanetary space was predicted by Harwit (1967). We have used the hypothesis to calculate the characteristics of the outbursts – such as their mean rate, optically important dimensions of ejected debris, expansion velocity of the ejecta, maximum diameter of the expanding cloud before it fades out, and the magnitude of the accompanying orbital impulse – and found them reasonably consistent with observations, if the solid constituent of the comet is assumed in the form of a porous matrix of lowstrength meteoric material. A Monte Carlo method was applied to simulate the distributions of impacts, their directions and impact velocities.

Structures and crystallization of vacuum-deposited amorphous Se and Sb films

1990 ◽  
Vol 48 (4) ◽  
pp. 140-141
Author(s):  
Makoto Shiojiri ◽  
Toshiyuki Isshiki ◽  
Tetsuya Fudaba ◽  
Yoshihiro Hirota
Keyword(s):  
Monte Carlo ◽  
Electron Microscope ◽  
Monte Carlo Method ◽  
Computer Program ◽  
Radial Distribution ◽  
Film Formation ◽  
Amorphous State ◽  
Two Dimensional ◽  
Amorphous Films ◽  
Binding Condition

In hexagonal Se crystal each atom is covalently bound to two others to form an endless spiral chain, and in Sb crystal each atom to three others to form an extended puckered sheet. Such chains and sheets may be regarded as one- and two- dimensional molecules, respectively. In this paper we investigate the structures in amorphous state of these elements and the crystallization.HRTEM and ED images of vacuum-deposited amorphous Se and Sb films were taken with a JEM-200CX electron microscope (Cs=1.2 mm). The structure models of amorphous films were constructed on a computer by Monte Carlo method. Generated atoms were subsequently deposited on a space of 2 nm×2 nm as they fulfiled the binding condition, to form a film 5 nm thick (Fig. 1a-1c). An improvement on a previous computer program has been made as to realize the actual film formation. Radial distribution fuction (RDF) curves, ED intensities and HRTEM images for the constructed structure models were calculated, and compared with the observed ones.

Sign in / Sign up

Export Citation Format

Share Document