4.5 Article

An Enhanced Scheme for Multiscale Modeling of Thermomechanical Properties of Polymer Bulks

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Can Polyelectrolyte Mechanical Properties be Directly Modulated by an Electric Field? A Molecular Dynamics Study

Prathamesh D. Raiter et al.

Summary: The mechanical properties of polyelectrolytes can be modulated by electric fields, but the sensitivity to charge distribution is key, charges must be tightly attached to the polymer backbone, and responsivity is greater if a single backbone contains both positive and negative charges. The dominant mechanisms are reorientation and stretching of the polymer chains, which also elongate the ionic clusters to maintain strong electrostatic interactions throughout deformation.

ADVANCED FUNCTIONAL MATERIALS (2021)

Review Chemistry, Physical

A review of advancements in coarse-grained molecular dynamics simulations

Soumil Y. Joshi et al.

Summary: Coarse-grained molecular dynamics has become an efficient way to model large systems, but developing models and accurate interaction potentials remains challenging. Traditional parameterisation techniques, while tedious, are still widely used, and advanced optimization methods and machine learning can help develop models with higher transferability and accuracy more quickly.

MOLECULAR SIMULATION (2021)

Article Polymer Science

Coarse-Grained Molecular Dynamics Modeling of a Branched Polyetherimide

Chengyuan Wen et al.

Summary: A coarse-grained model is developed for large-scale MD simulations of a branched polyetherimide, using systematic protocols based on chemistry-informed grouping of atoms and parameterization methods. The model has been successfully applied to explore the mechanical, structural, and rheological properties of the polymer.

MACROMOLECULES (2021)

Article Materials Science, Multidisciplinary

Melting simulations of poly(ethylene oxide) nanocrystals in amorphous environments

Chaofu Wu

Summary: The proposed embedded model accurately determines the glass transition temperature and equilibrium melting point of the semicrystalline polymer by considering the interaction energy between the nanocrystal and its amorphous environment, providing a quick and accurate prediction for the T-m of a crystallizing polymer.

COMPUTATIONAL MATERIALS SCIENCE (2021)

Article Polymer Science

Mapping Chemical Structure-Glass Transition Temperature Relationship through Artificial Intelligence

Luis A. Miccio et al.

Summary: This work explores the use of artificial neural networks to predict polymer properties and encode chemical structures. By embedding monomer chemical structures in a high-dimensional abstract space and employing neural network training and clustering methods, accurate prediction of polymer properties and structure encoding were successfully achieved.

MACROMOLECULES (2021)

Article Polymer Science

Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations

Anas Karuth et al.

Summary: This study combines machine learning algorithms with molecular dynamics simulations to predict the glass-transition temperatures (T-g) of glass-forming polymers, identifying key molecular descriptors influencing T-g and exploring their mechanistic interpretation and systematic dependence. The results show that higher intermolecular interaction and chain stiffness increase the T-g of polymers, with their relative influences coupled with the presence of side chains grafted on the backbone.

POLYMER (2021)

Article Materials Science, Multidisciplinary

Transferable coarse-grained models for poly(ethylene oxide)/poly(methyl methacrylate) blends

Chaofu Wu

COMPUTATIONAL MATERIALS SCIENCE (2020)

Article Chemistry, Physical

Coarse-Grained Models of Aqueous Solutions of Polyelectrolytes: Significance of Explicit Charges

Pauline Bacle et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

Article Chemistry, Physical

Coarse-grained molecular dynamics simulations of poly(ethylene terephthalate)

Nazila Golmohammadi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Polymer Science

Tacticity Effects on Polymer Glass Transition Revisited by Coarse-Grained Simulations

Chaofu Wu

MACROMOLECULAR THEORY AND SIMULATIONS (2020)

Article Chemistry, Physical

Temperature and Phase Transferable Bottom-up Coarse-Grained Models

Jaehyeok Jin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Free Surface-Induced Glass-Transition Temperature Suppression of Simulated Polymer Chains

Chaofu Wu

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Article Polymer Science

Modeling and Simulations of Polymers: A Roadmap

Thomas E. Gartner et al.

MACROMOLECULES (2019)

Article Chemistry, Multidisciplinary

Machine Learning of Coarse-Grained Molecular Dynamics Force Fields

Jiang Wang et al.

ACS CENTRAL SCIENCE (2019)

Article Chemistry, Medicinal

tSPICA: Temperature- and Pressure-Dependent Coarse-Grained Force Field for Organic Molecules

Mark Z. Griffiths et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Physical

Molecular simulation of polymers with a SAFT-gamma Mie approach

Amulya K. Pervaje et al.

MOLECULAR SIMULATION (2019)

Article Materials Science, Multidisciplinary

Bulk modulus of poly(ethylene oxide) simulated using the systematically coarse-grained model

Chaofu Wu

COMPUTATIONAL MATERIALS SCIENCE (2019)

Article Chemistry, Physical

Development of a fused-sphere SAFT-γ Mie force field for poly(vinyl alcohol) and poly(ethylene)

Christopher C. Walker et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Conditional Reversible Work Coarse-Grained Models with Explicit Electrostatics-An Application to Butylmethylimidazolium Ionic Liquids

Gregor Deichmann et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Polymer Science

Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)

C. Wu

MACROMOLECULAR THEORY AND SIMULATIONS (2018)

Article Chemistry, Physical

A comparative computational study of coarse-grained and all-atom water models in shock Hugoniot states

Sa Hoon Min et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Article Polymer Science

Average and Local Tg Shifts of Plasticized PVC from Simulations

Yuxing Zhou et al.

MACROMOLECULES (2018)

Article Materials Science, Multidisciplinary

Mechanical response of two polyimides through coarse-grained molecular dynamics simulations

V. Sudarkodi et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2018)

Article Biochemistry & Molecular Biology

A multiscale scheme for simulating polymer Tg

Chaofu Wu

JOURNAL OF MOLECULAR MODELING (2018)

Article Physics, Fluids & Plasmas

Extended coarse-grained dipole model for polar liquids: Application to bulk and confined water

M. H. Motevaselian et al.

PHYSICAL REVIEW E (2018)

Article Chemistry, Physical

Extending pressure-matching to inhomogeneous systems via local-density potentials

Michael R. DeLyser et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Coarse-Grained Modeling of Polyethylene Melts: Effect on Dynamics

Brandon L. Peters et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Polymer Science

Short-Time Dynamics Reveals Tg Suppression in Simulated Polystyrene Thin Films

Yuxing Zhou et al.

MACROMOLECULES (2017)

Article Chemistry, Physical

Evaluation of mapping schemes for systematic coarse graining of higher alkanes

Marco Dallavalle et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Article Materials Science, Multidisciplinary

Molecular modeling of polycarbonate materials: Glass transition and mechanical properties

Karol Palczynski et al.

PHYSICAL REVIEW MATERIALS (2017)

Review Chemistry, Multidisciplinary

Van der Waals Perspective on Coarse-Graining: Progress toward Solving Representability and Transferability Problems

Nicholas J. H. Dunn et al.

ACCOUNTS OF CHEMICAL RESEARCH (2016)

Article Chemistry, Physical

Coarse-Grained Molecular Dynamics Study of the Curing and Properties of Highly Cross-Linked Epoxy Polymers

Amin Aramoon et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2016)

Article Polymer Science

Phase Morphologies of Binary Polymer Blends Predicted by Systematically Coarse-Grained Models

Chaofu Wu

MACROMOLECULAR THEORY AND SIMULATIONS (2016)

Article Polymer Science

Atomistic Simulation of the Structure and Mechanics of a Semicrystalline Polyether

Nikolaos Lempesis et al.

MACROMOLECULES (2016)

Article Physics, Multidisciplinary

Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies

K. Michael Salerno et al.

PHYSICAL REVIEW LETTERS (2016)

Article Chemistry, Physical

Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state

I. G. Mathioudakis et al.

SOFT MATTER (2016)

Article Engineering, Multidisciplinary

Mechanical properties of carbon nanotube reinforced polymer nanocomposites: A coarse-grained model

Behrouz Arash et al.

COMPOSITES PART B-ENGINEERING (2015)

Article Chemistry, Physical

Transferability and Nonbond Functional Form of Coarse Grained Force Field - Tested on Linear Alkanes

Fenglei Cao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Polymer Science

Coarse-Grained Molecular Dynamics Simulations of Stereoregular Poly(methyl methacrylate)/Poly(vinyl chloride) Blends

Chaofu Wu

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS (2015)

Article Chemistry, Physical

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion

Timothy C. Moore et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Systematic Method for Thermomechanically Consistent Coarse-Graining: A Universal Model for Methacrylate-Based Polymers

David D. Hsu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

Article Chemistry, Physical

A Coarse-Grained Model for Epoxy Molding Compound

Shaorui Yang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2014)

Article Polymer Science

Influence of the Electrostatic Interactions on the Thermophysical Properties of Polyimides: Molecular-Dynamics Simulations

Stanislav G. Falkovich et al.

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS (2014)

Article Polymer Science

Simultaneous Iterative Boltzmann Inversion for Coarse-Graining of Polyurea

Vipin Agrawal et al.

MACROMOLECULES (2014)

Article Chemistry, Physical

Thermal properties of bulk polyimides: insights from computer modeling versus experiment

Sergey V. Lyulin et al.

SOFT MATTER (2014)

Article Chemistry, Physical

Structure-based coarse-graining for inhomogeneous liquid polymer systems

Motoo Fukuda et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Polymer Science

Microsecond Atomic-Scale Molecular Dynamics Simulations of Polyimides

S. V. Lyulin et al.

MACROMOLECULES (2013)

Article Chemistry, Physical

Multiscale coarse-grained simulations of ionic liquids: comparison of three approaches to derive effective potentials

Yong-Lei Wang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)

Review Chemistry, Physical

How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene

Hossein Ali Karimi-Varzaneh et al.

CHEMPHYSCHEM (2012)

Article Chemistry, Physical

A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties

Chia-Chun Fu et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Chemically transferable coarse-grained potentials from conditional reversible work calculations

E. Brini et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Coarse-graining errors and numerical optimization using a relative entropy framework

Aviel Chaimovich et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Polymer Science

Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane

Victor Ruehle et al.

MACROMOLECULAR THEORY AND SIMULATIONS (2011)

Article Chemistry, Physical

Conditional reversible work method for molecular coarse graining applications

Emiliano Brini et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

The multiscale coarse-graining method. V. Isothermal-isobaric ensemble

Avisek Das et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Materials Science, Multidisciplinary

Thermomechanical properties dependence on chain length in bulk polyethylene: Coarse-grained molecular dynamics simulations

Junhua Zhao et al.

JOURNAL OF MATERIALS RESEARCH (2010)

Article Chemistry, Physical

Versatile Object-Oriented Toolkit for Coarse-Graining Applications

Victor Ruehle et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Multidisciplinary

PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations

L. Martinez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Physical

Multiscale Simulation for Conducting Conjugated Polymers from Solution to the Quenching State

Cheng K. Lee et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Multidisciplinary

A Multiscale Scheme for the Simulation of Conformational and Solution Properties of Different Dendrimer Molecules

Gustavo Del Rio Echenique et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Chemistry, Physical

A coarse-graining procedure for polymer melts applied to 1,4-polybutadiene

T. Strauch et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Comparison of explicit atom, united atom, and coarse-grained simulations of poly (methyl methacrylate)

Chunxia Chen et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Transferability of coarse-grained force fields:: The polymer case

Paola Carbone et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

The relative entropy is fundamental to multiscale and inverse thermodynamic problems

M. Scott Shell

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation

Berk Hess et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Editorial Material Multidisciplinary Sciences

Large-scale molecular dynamics simulations of self-assembling systems

Michael L. Klein et al.

SCIENCE (2008)

Article Chemistry, Physical

The MARTINI force field: Coarse grained model for biomolecular simulations

Siewert J. Marrink et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Physical

Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants

W. Shinoda et al.

MOLECULAR SIMULATION (2007)

Review Chemistry, Multidisciplinary

GROMACS: Fast, flexible, and free

D Van der Spoel et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Chemistry, Physical

Multiscale coarse graining of liquid-state systems

S Izvekov et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Multidisciplinary

Deriving effective mesoscale potentials from atomistic simulations

D Reith et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)

Article Chemistry, Multidisciplinary

Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking

JM Martínez et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)