Temperature and configurational effects on the Young’s modulus of poly (methyl methacrylate): a molecular dynamics study comparing the DREIDING, AMBER and OPLS force fields

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@article{a4fac904b39e49dc8085e0e8aeed2b3f,
title = "Temperature and configurational effects on the Young{\textquoteright}s modulus of poly (methyl methacrylate): a molecular dynamics study comparing the DREIDING, AMBER and OPLS force fields",
abstract = "The effects of the configuration and temperature on the Young{\textquoteright}s modulus of poly (methyl methacrylate) (PMMA) have been studied using molecular dynamics simulations. For the DREIDING force field under ambient temperatures, increasing the number of monomers significantly increases the modulus of isotactic and syndiotactic PMMA while the isotactic form has a greater modulus. The effects of temperature on the modulus of isotactic PMMA have been simulated using the DREIDING, AMBER, and OPLS force fields. All these force fields predict the effects of temperature on the modulus from 200 to 350 K that are in close agreement with experimental values, while at higher temperatures the moduli are greater than those measured. The glass transition temperature determined by the force fields, based on the variation of the modulus with temperature, is greater than the experimental values, but when obtained from a plot of the volume as a function of the temperature, there is closer agreement. The Young{\textquoteright}s moduli calculated in this study are in closer agreement to the experimental data than those reported by previous simulations.",
keywords = "AMBER, DREIDING, OPLS, Poly (methyl methacrylate) (PMMA), Young{\textquoteright}s modulus",
author = "Sahputra, {Iwan Halim} and Alessio Alexiadis and Michael Adams",
note = "Poly (methyl methacrylate) (PMMA), DREIDING, AMBER, OPLS, Young{\textquoteright}s modulus",
year = "2018",
month = jun,
day = "13",
doi = "10.1080/08927022.2018.1450983",
language = "English",
volume = "44",
pages = "774--780",
journal = "Molecular Simulation",
issn = "0892-7022",
publisher = "Taylor & Francis",
number = "9",

}

RIS

TY - JOUR

T1 - Temperature and configurational effects on the Young’s modulus of poly (methyl methacrylate)

T2 - a molecular dynamics study comparing the DREIDING, AMBER and OPLS force fields

AU - Sahputra, Iwan Halim

AU - Alexiadis, Alessio

AU - Adams, Michael

N1 - Poly (methyl methacrylate) (PMMA), DREIDING, AMBER, OPLS, Young’s modulus

PY - 2018/6/13

Y1 - 2018/6/13

N2 - The effects of the configuration and temperature on the Young’s modulus of poly (methyl methacrylate) (PMMA) have been studied using molecular dynamics simulations. For the DREIDING force field under ambient temperatures, increasing the number of monomers significantly increases the modulus of isotactic and syndiotactic PMMA while the isotactic form has a greater modulus. The effects of temperature on the modulus of isotactic PMMA have been simulated using the DREIDING, AMBER, and OPLS force fields. All these force fields predict the effects of temperature on the modulus from 200 to 350 K that are in close agreement with experimental values, while at higher temperatures the moduli are greater than those measured. The glass transition temperature determined by the force fields, based on the variation of the modulus with temperature, is greater than the experimental values, but when obtained from a plot of the volume as a function of the temperature, there is closer agreement. The Young’s moduli calculated in this study are in closer agreement to the experimental data than those reported by previous simulations.

AB - The effects of the configuration and temperature on the Young’s modulus of poly (methyl methacrylate) (PMMA) have been studied using molecular dynamics simulations. For the DREIDING force field under ambient temperatures, increasing the number of monomers significantly increases the modulus of isotactic and syndiotactic PMMA while the isotactic form has a greater modulus. The effects of temperature on the modulus of isotactic PMMA have been simulated using the DREIDING, AMBER, and OPLS force fields. All these force fields predict the effects of temperature on the modulus from 200 to 350 K that are in close agreement with experimental values, while at higher temperatures the moduli are greater than those measured. The glass transition temperature determined by the force fields, based on the variation of the modulus with temperature, is greater than the experimental values, but when obtained from a plot of the volume as a function of the temperature, there is closer agreement. The Young’s moduli calculated in this study are in closer agreement to the experimental data than those reported by previous simulations.

KW - AMBER

KW - DREIDING

KW - OPLS

KW - Poly (methyl methacrylate) (PMMA)

KW - Young’s modulus

UR - http://www.scopus.com/inward/record.url?scp=85044351367&partnerID=8YFLogxK

U2 - 10.1080/08927022.2018.1450983

DO - 10.1080/08927022.2018.1450983

M3 - Article

AN - SCOPUS:85044351367

VL - 44

SP - 774

EP - 780

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 9

ER -