Simulation of the structure and mechanics of crystalline 4,4′-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender

We report molecular simulation, at the atomistic level, of crystalline 4,4′-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender, henceforth denoted as MDI/BDO, which is one of the most important components of thermoplastic polyurethanes. This work studies the structure and p...

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Published inPolymer (Guilford) Vol. 107; pp. 233 - 239
Main Authors Lempesis, Nikolaos, in ‘t Veld, Pieter J., Rutledge, Gregory C.
Format Journal Article
LanguageEnglish
Published Kidlington Elsevier Ltd 19.12.2016
Elsevier BV
Subjects
Atomistic simulation
Butanediol
Chains
Chains (polymeric)
Computer simulation
Crystal elasticity
Crystal structure
Crystals
Deformation
Diisocyanates
Diphenyl methane diisocyanate
Dynamic mechanical properties
Elasticity
MDI
Molecular dynamics
Molecular structure
Polycrystals
Polyurethane
Polyurethane resins
Simulation
Stiffness matrix
Stress-strain curves
Stress-strain relationships
Urethane thermoplastic elastomers
Atomistic simulation
Crystal elasticity
Polyurethane
Online AccessGet full text

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Abstract We report molecular simulation, at the atomistic level, of crystalline 4,4′-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender, henceforth denoted as MDI/BDO, which is one of the most important components of thermoplastic polyurethanes. This work studies the structure and properties of crystalline MDI/BDO at equilibrium and under deformation. An atomistic molecular model of the MDI/BDO unit cell was constructed from fractional coordinates available for related model compounds and space group symmetry, and bulk properties of the subsequently equilibrated crystal were estimated by molecular dynamics. Overall stress-strain behavior of the crystal to small strains was simulated. The full stiffness matrix of crystalline MDI/BDO was extracted, allowing for the complete characterization of the linear elastic behavior of the crystal. [Display omitted] •An atomistic model is presented for crystalline 4,4’-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender.•This model of MDI/BDO l is validated against experimental data.•The full elastic stiffness tensor of MDI/BDO is calculated from molecular dynamics simulations.•The mechanics of this material plays a crucial role as the hard component of an important class of thermoplastic polyurethanes.
AbstractList We report molecular simulation, at the atomistic level, of crystalline 4,4'-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender, henceforth denoted as MDI/BDO, which is one of the most important components of thermoplastic polyurethanes. This work studies the structure and properties of crystalline MDI/BDO at equilibrium and under deformation. An atomistic molecular model of the MDI/BDO unit cell was constructed from fractional coordinates available for related model compounds and space group symmetry, and bulk properties of the subsequently equilibrated crystal were estimated by molecular dynamics. Overall stress-strain behavior of the crystal to small strains was simulated. The full stiffness matrix of crystalline MDI/BDO was extracted, allowing for the complete characterization of the linear elastic behavior of the crystal.
We report molecular simulation, at the atomistic level, of crystalline 4,4′-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender, henceforth denoted as MDI/BDO, which is one of the most important components of thermoplastic polyurethanes. This work studies the structure and properties of crystalline MDI/BDO at equilibrium and under deformation. An atomistic molecular model of the MDI/BDO unit cell was constructed from fractional coordinates available for related model compounds and space group symmetry, and bulk properties of the subsequently equilibrated crystal were estimated by molecular dynamics. Overall stress-strain behavior of the crystal to small strains was simulated. The full stiffness matrix of crystalline MDI/BDO was extracted, allowing for the complete characterization of the linear elastic behavior of the crystal. [Display omitted] •An atomistic model is presented for crystalline 4,4’-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender.•This model of MDI/BDO l is validated against experimental data.•The full elastic stiffness tensor of MDI/BDO is calculated from molecular dynamics simulations.•The mechanics of this material plays a crucial role as the hard component of an important class of thermoplastic polyurethanes.
Author Rutledge, Gregory C.
in ‘t Veld, Pieter J.
Lempesis, Nikolaos
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  surname: Rutledge
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  organization: Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United States
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Snippet We report molecular simulation, at the atomistic level, of crystalline 4,4′-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender,...
We report molecular simulation, at the atomistic level, of crystalline 4,4'-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender,...
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SubjectTerms Atomistic simulation
Butanediol
Chains
Chains (polymeric)
Computer simulation
Crystal elasticity
Crystal structure
Crystals
Deformation
Diisocyanates
Diphenyl methane diisocyanate
Dynamic mechanical properties
Elasticity
MDI
Molecular dynamics
Molecular structure
Polycrystals
Polyurethane
Polyurethane resins
Simulation
Stiffness matrix
Stress-strain curves
Stress-strain relationships
Urethane thermoplastic elastomers
Title Simulation of the structure and mechanics of crystalline 4,4′-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender
URI https://dx.doi.org/10.1016/j.polymer.2016.11.021
https://www.proquest.com/docview/1948457079
https://search.proquest.com/docview/1880033648
Volume 107
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