Advanced Monte Carlo Algorithm for the Atomistic Simulation of Short- and Long-Chain Branched Polymers: Implementation for Model H-Shaped, A3AA3Multiarm (Pom-Pom), and Short-Chain Branched Polyethylene Melts

Chunggi Baig; Orestis Alexiadis; Vlasis G. Mavrantzas

doi:10.1021/ma902199g

Advanced Monte Carlo Algorithm for the Atomistic Simulation of Short- and Long-Chain Branched Polymers: Implementation for Model H-Shaped, A3AA3Multiarm (Pom-Pom), and Short-Chain Branched Polyethylene Melts

Macromolecules ◽

10.1021/ma902199g ◽

2010 ◽

Vol 43 (2) ◽

pp. 986-1002 ◽

Cited By ~ 27

Author(s):

Chunggi Baig ◽

Orestis Alexiadis ◽

Vlasis G. Mavrantzas

Keyword(s):

Monte Carlo ◽

Atomistic Simulation ◽

Branched Polymers ◽

Monte Carlo Algorithm ◽

Short Chain ◽

Branched Polyethylene ◽

Polyethylene Melts ◽

Long Chain

Download Full-text

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

The Journal of Chemical Physics ◽

10.1063/1.1543580 ◽

2003 ◽

Vol 118 (6) ◽

pp. 2451 ◽

Cited By ~ 28

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

Download Full-text

Influence of molecular architecture on the entanglement network: topological analysis of linear, long- and short-chain branched polyethylene melts via Monte Carlo simulations

Soft Matter ◽

10.1039/c5sm03016a ◽

2016 ◽

Vol 12 (16) ◽

pp. 3770-3786 ◽

Cited By ~ 16

Author(s):

Seung Heum Jeong ◽

Jun Mo Kim ◽

Jeongha Yoon ◽

Christos Tzoumanekas ◽

Martin Kröger ◽

...

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Topological Analysis ◽

Short Chain ◽

Molecular Architecture ◽

Branched Polyethylene ◽

Polyethylene Melts ◽

Entanglement Network

Download Full-text

Detailed Atomistic Simulation of the Barrier Properties of Linear and Short–Chain Branched Polyethylene Melts Through a Hierarchical Modeling Approach

Computer Aided Chemical Engineering - Multiscale Modelling of Polymer Properties ◽

10.1016/s1570-7946(06)80012-x ◽

2006 ◽

pp. 201-239

Author(s):

Patricia Gestoso ◽

Nikos Ch. Karayiannis

Keyword(s):

Atomistic Simulation ◽

Hierarchical Modeling ◽

Barrier Properties ◽

Short Chain ◽

Branched Polyethylene ◽

Modeling Approach ◽

Polyethylene Melts

Download Full-text

Monte Carlo Algorithm Based on Internal Bridging Moves for the Atomistic Simulation of Thiophene Oligomers and Polymers

Macromolecules ◽

10.1021/acs.macromol.8b01344 ◽

2018 ◽

Vol 51 (21) ◽

pp. 8406-8423 ◽

Cited By ~ 4

Author(s):

Flora D. Tsourtou ◽

Stavros D. Peroukidis ◽

Loukas D. Peristeras ◽

Vlasis G. Mavrantzas

Keyword(s):

Monte Carlo ◽

Atomistic Simulation ◽

Monte Carlo Algorithm

Download Full-text

Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems

Bridging Time Scales: Molecular Simulations for the Next Decade - Lecture Notes in Physics ◽

10.1007/3-540-45837-9_3 ◽

2002 ◽

pp. 67-127 ◽

Cited By ~ 9

Author(s):

Doros N. Theodorou

Keyword(s):

Monte Carlo ◽

Atomistic Simulation ◽

Chain Polymer ◽

Polymer Systems ◽

Monte Carlo Algorithms ◽

Long Chain

Download Full-text

Atomistic Molecular Dynamics simulation of short–chain branched polyethylene melts

Computer Aided Chemical Engineering - Multiscale Modelling of Polymer Properties ◽

10.1016/s1570-7946(06)80016-7 ◽

2006 ◽

pp. 333-357

Author(s):

Nikos Ch. Karayiannis ◽

Vlasis G. Mavrantzas ◽

Dimitrios Mouratides ◽

Elias Chiotellis ◽

Costas Kiparissides

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Short Chain ◽

Branched Polyethylene ◽

Polyethylene Melts

Download Full-text

An Efficient Monte Carlo Algorithm for the Fast Equilibration and Atomistic Simulation of Alkanethiol Self-Assembled Monolayers on a Au(111) Substrate

The Journal of Physical Chemistry B ◽

10.1021/jp076417+ ◽

2008 ◽

Vol 112 (4) ◽

pp. 1198-1211 ◽

Cited By ~ 14

Author(s):

Orestis Alexiadis ◽

Kostas Ch. Daoulas ◽

Vlasis G. Mavrantzas

Keyword(s):

Monte Carlo ◽

Atomistic Simulation ◽

Monte Carlo Algorithm ◽

Self Assembled Monolayers ◽

Assembled Monolayers ◽

Self Assembled

Download Full-text

Atomistic Monte Carlo simulation of steady-state uniaxial elongational flow of long-chain polyethylene melts: dependence of the melt degree of orientation on stress, molecular length and elongational strain rate

Macromolecular Theory and Simulations ◽

10.1002/1521-3919(20001101)9:8<500::aid-mats500>3.0.co;2-1 ◽

2000 ◽

Vol 9 (8) ◽

pp. 500-515 ◽

Cited By ~ 14

Author(s):

Vlasis G. Mavrantzas ◽

Doros N. Theodorou

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Steady State ◽

Strain Rate ◽

Elongational Flow ◽

Polyethylene Melts ◽

Molecular Length ◽

Degree Of Orientation ◽

Long Chain

Download Full-text

Rheological properties of long chain branched polyethylene melts at high shear rate

Polymer ◽

10.1016/j.polymer.2009.08.013 ◽

2009 ◽

Vol 50 (21) ◽

pp. 4998-5001 ◽

Cited By ~ 11

Author(s):

Jaewhan Kim ◽

Dong Hak Kim ◽

Younggon Son

Keyword(s):

Shear Rate ◽

Rheological Properties ◽

High Shear Rate ◽

High Shear ◽

Branched Polyethylene ◽

Polyethylene Melts ◽

Long Chain

Download Full-text

Monte Carlo Simulation of Long-Chain Branched Polyethylene Chains Synthesized with Dual-Site-Type Catalyst Systems

Macromolecular Theory and Simulations ◽

10.1002/mats.200390011 ◽

2003 ◽

Vol 12 (23) ◽

pp. 174-183 ◽

Cited By ~ 6

Author(s):

Daryoosh Beigzadeh

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Branched Polyethylene ◽

Site Type ◽

Catalyst Systems ◽

Dual Site ◽

Long Chain

Download Full-text