Application of the Monte Carlo method for creation of initial models of EAP molecules for molecular dynamics simulation

Soolo, E.; Karo, J.; Kasemagi, H.; Kruusmaa, M.; Aabloo, A. (2006). Application of the Monte Carlo method for creation of initial models of EAP molecules for molecular dynamics simulation. Smart Structures and Materials 2006: Electroactive Polymer Actuators and Devices (EAPAD); San Diego, California, USA; 27.02.-02.03.2006. Bellingham: SPIE - The International Society for Optical Engineering, 61682A. (Proceedings of SPIE - The International Society for Optical Engineering; 6168).10.1117/12.658664.
publitseeritud konverentsiettekanne
Soolo, E.; Karo, J.; Kasemagi, H.; Kruusmaa, M.; Aabloo, A.
  • Inglise
Smart Structures and Materials 2006: Electroactive Polymer Actuators and Devices (EAPAD); San Diego, California, USA; 27.02.-02.03.2006
Bellingham
SPIE - The International Society for Optical Engineering
0277-786X
0819462217
Proceedings of SPIE - The International Society for Optical Engineering
6168
2006
61682A
Ilmunud
3.1. Artiklid/peatükid lisas loetletud kirjastuste välja antud kogumikes (kaasa arvatud Thomson Reuters Book Citation Index, Thomson Reuters Conference Proceedings Citation Index, Scopus refereeritud kogumikud)

Viited terviktekstile

dx.doi.org/10.1117/12.658664

Lisainfo

M1 - Copyright 2008, The Institution of Engineering and Technology; U1 - 10051320; U2 - Monte Carlo method; U2 - EAP molecules; U2 - molecular dynamics simulation; U2 - mcgen program; U2 - simulation cell; U2 - nonbranched polymers; U2 - copolymers; U2 - nanoparticles; U2 - dissolved salts; U2 - liquids; U2 - poly(ethylene oxide) molecules; U2 - polymer chain; U2 - polymer geometric constraints, A program called mcgen was written for creating initial models for molecular dynamics simulations with capability to arrange at least the following into simulation cell: branched and non-branched polymers, copolymers, nanoparticles, dissolved salts (ions), liquids. The program was tested with non-branched poly(ethylene oxide) molecules and the optimal values were found for the control parameters the Monte Carlo algorithm depends on, such that the program works steady and fast enough. Generation features of mcgen allow to generate one or several chains of the same or different types; add side-chains with fixed or random spacing along the main chain; insert atoms and ions into the simulation cell before generating the polymers; mark given atoms as "invisible" so that those atoms are not checked against any geometric constraints and will be removed from the simulation cell, if they happen to be on the way of the growing polymer chain; establish geometric constraints (sphere, upper and/or lower limit on one, two or all three axes) and generate polymer chains either inside or outside them.
chemistry computing, liquid mixtures, macromolecules, molecular configurations, molecular dynamics method, Monte Carlo methods, nanostructured materials, polymer blends
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