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Glass Transition Temperatures of Polymers from Molecular Dynamics Simulations

https://doi.org/10.1021/ma00104a036
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On-the-Fly Machine-Learned Force Fields for High-Fidelity Polymer Glass Transition Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c02450openalex-snapshot
Molecular Dynamics Study of the Dispersion Stability and Fluidity of Porous Liquids with Different Canopy Structures
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c10809openalex-snapshot
Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?
inferred← citeshttps://doi.org/10.1021/acs.jpcb.2c03775openalex-snapshot
Accelerated Diffusion Following Deprotection in Chemically Amplified Resists
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c01646openalex-snapshot
Assessing the Validity of NMR Relaxation Rates Obtained from Coarse-Grained Simulations of PEG–Water Mixtures
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c04724openalex-snapshot
Block Chemistry for Accurate Modeling of Epoxy Resins
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c07026openalex-snapshot
Temperature-Transferable Coarse-Grained Models for Volumetric Properties of Poly(lactic Acid)
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c04595openalex-snapshot
Polyimide Polymer Simulations through Coarse-Grained Modeling: Prediction of Structure, Physical Properties, and Gas Separation Properties
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c06018openalex-snapshot
How to Determine Glass Transition Temperature of Polymer Electrolytes from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b10789openalex-snapshot
Validation of Force Fields of Rubber through Glass-Transition Temperature Calculation by Microsecond Atomic-Scale Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b07841openalex-snapshot
Molecular Model for HNBR with Tunable Cross-Link Density
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b01824openalex-snapshot
Diffusion-Controlled Recrystallization of Water Sorbed into Poly(meth)acrylates Revealed by Variable-Temperature Mid-Infrared Spectroscopy and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b11840openalex-snapshot
Sorption and Diffusion of Methane and Carbon Dioxide in Amorphous Poly(alkyl acrylates): A Molecular Simulation Study
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b01253openalex-snapshot
Free Surface-Induced Glass-Transition Temperature Suppression of Simulated Polymer Chains
inferred← citeshttps://doi.org/10.1021/acs.langmuir.1c02605openalex-snapshot
Formation of Nanoscale Protrusions on Polymer Films after Atomic Oxygen Irradiation: Changes in Morphologies, Masses, and FT-IR Spectra
inferred← citeshttps://doi.org/10.1021/acs.langmuir.3c00224openalex-snapshot
Formation of Nanoscale Protrusions on Polymer Films after Atomic Oxygen Exposure: Observations with Positron Annihilation Lifetime Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.langmuir.4c00859openalex-snapshot
Nanoscale Simulation of Plastic Contaminants Migration in Packaging Materials and Potential Leaching into Model Food Fluids
inferred← citeshttps://doi.org/10.1021/acs.macromol.0c00051openalex-snapshot
Unveiling the Origin of the Giant Barocaloric Effect in Natural Rubber
inferred← citeshttps://doi.org/10.1021/acs.macromol.0c01285openalex-snapshot
Exploiting Synergistic Experimental and Computational Approaches to Design and Fabricate High-Performance Elastomer
inferred← citeshttps://doi.org/10.1021/acs.macromol.1c00135openalex-snapshot
Composition and Configuration Dependence of Glass-Transition Temperature in Binary Copolymers and Blends of Polyhydroxyalkanoate Biopolymers
inferred← citeshttps://doi.org/10.1021/acs.macromol.4c01588openalex-snapshot
Enhanced Entanglement Density and Its Implication on Chain Diffusion Dynamics at the Air/Polyethylene Melt Interface
inferred← citeshttps://doi.org/10.1021/acs.macromol.4c02859openalex-snapshot
Substructure-Enhanced MPNN for Polymer Discovery and Knowledge: A Study in Predicting Glass Transition Temperature
inferred← citeshttps://doi.org/10.1021/acs.macromol.5c00930openalex-snapshot
Benchmarking Classical Molecular Dynamics Simulations for Computational Screening of Lithium Polymer Electrolytes
inferred← citeshttps://doi.org/10.1021/acs.macromol.5c01587openalex-snapshot
Asymmetric Effects Underlying Dynamic Heterogeneity in Miscible Blends of Poly(methyl methacrylate) with Poly(ethylene oxide)
inferred← citeshttps://doi.org/10.1021/acs.macromol.7b02352openalex-snapshot
Interpretation of the Vibrational Spectra of Glassy Polymers Using Coarse-Grained Simulations
inferred← citeshttps://doi.org/10.1021/acs.macromol.8b01734openalex-snapshot
Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-γ Mie Force Field
inferred← citeshttps://doi.org/10.1021/acs.macromol.8b02154openalex-snapshot
In Silico Screening of Green Plasticizers for Poly(vinyl chloride)
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.1c00800openalex-snapshot
Coarse-Grained Molecular Dynamics Simulations of Paclitaxel-Loaded Polymeric Micelles
inferred← citeshttps://doi.org/10.1021/acsami.3c13698openalex-snapshot
Prediction and Interpretability of Glass Transition Temperature of Homopolymers by Data-Augmented Graph Convolutional Neural Networks
inferred← citeshttps://doi.org/10.1021/acsami.7b16711openalex-snapshot
Epoxy Nanocomposites Containing Zeolitic Imidazolate Framework-8
inferred← citeshttps://doi.org/10.1021/acsapm.0c00191openalex-snapshot
Ranking Plasticizers for Polymers with Atomistic Simulations: PVT, Mechanical Properties, and the Role of Hydrogen Bonding in Thermoplastic Starch
inferred← citeshttps://doi.org/10.1021/acsapm.0c00524openalex-snapshot
High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications
inferred← citeshttps://doi.org/10.1021/acsapm.2c01595openalex-snapshot
Fabrication and Characterization of Self-Healable Polydisulfide Network-Based Composites
inferred← citeshttps://doi.org/10.1021/acsapm.3c01951openalex-snapshot
Click Chemistry for Linker-Free BAMO-Based Energetic Sequence-Controlled Copolymers
inferred← citeshttps://doi.org/10.1021/acsapm.4c01207openalex-snapshot
Ternary Siloxane Copolymers Based Tough Elastomer under Ultralow Temperatures Condition
inferred← citeshttps://doi.org/10.1021/acsapm.5c04319openalex-snapshot
Dual Role of Coupling Agents at Rubber–Silica Interfaces: Adsorption-Induced Mobilization versus Bonding-Driven Stabilization
inferred← citeshttps://doi.org/10.1021/acsomega.3c03378openalex-snapshot
Thermodynamic Insights into Variation in Thermomechanical and Physical Properties of Isotactic Polypropylene: Effect of Shear and Cooling Rates
inferred← citeshttps://doi.org/10.1021/acsomega.3c07690openalex-snapshot
Mechanical and Viscoelastic Properties of Stacked and Grafted Graphene/Graphene Oxide–Polyethylene Nanocomposites: A Coarse-Grained Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acssuschemeng.2c05264openalex-snapshot
Molecular Dynamics Study of Thermophysical and Mechanical Properties in Hydrated Lignin with Compositions Close to Softwood
inferred← citeshttps://doi.org/10.1021/acssuschemeng.7b00634openalex-snapshot
A Novel Multiblock Copolymer of CO2-Based PPC-mb-PBS: From Simulation to Experiment
inferred← citeshttps://doi.org/10.1021/bk-2019-1338.ch004openalex-snapshot
Dynamics of Lignin: Molecular Dynamics and Neutron Scattering
inferred← citeshttps://doi.org/10.1021/ct200251xopenalex-snapshot
Development of Force Field Parameters for Molecular Simulation of Polylactide
inferred← citeshttps://doi.org/10.1021/ie301228fopenalex-snapshot
Study on Interfacial Interaction between Polymer and Nanoparticle in a Nanocoating Matrix: A MARTINI Coarse-Graining Method
inferred← citeshttps://doi.org/10.1021/jp063134topenalex-snapshot
Glass Transition Temperature of Glucose, Sucrose, and Trehalose: An Experimental and in Silico Study
inferred← citeshttps://doi.org/10.1021/jp8097999openalex-snapshot
Molecular Dynamics Simulations of a Hyperbranched Poly(ester amide): Statics, Dynamics, and Hydrogen Bonding
inferred← citeshttps://doi.org/10.1021/jp904556yopenalex-snapshot
Conformational Changes in a Flexible, Encapsulated Dicarboxylate: Evidence from Density Functional Theory Simulations
inferred← citeshttps://doi.org/10.1021/jp9730858openalex-snapshot
United Atom Force Field for Molecular Dynamics Simulations of 1,4-Polybutadiene Based on Quantum Chemistry Calculations on Model Molecules
inferred← citeshttps://doi.org/10.1021/jp9808936openalex-snapshot
Conformations of 2,4-Diphenylpentane: A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.1021/js9601896openalex-snapshot
Characteristics and Significance of the Amorphous State in Pharmaceutical Systems
inferred← citeshttps://doi.org/10.1021/la900549hopenalex-snapshot
Hierarchical Organization of Poly(ethylene oxide)-block-poly(isobutylene) and Hydrophobically Modified Fe2O3 Nanoparticles at the Air/Water Interface and on Solid Supports
inferred← citeshttps://doi.org/10.1021/ma001077aopenalex-snapshot
Structure of Chlorotrifluoroethylene/Vinylidene Fluoride Random Copolymers and Homopolymers by Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/ma0106797openalex-snapshot
Chain Dynamics and Relaxation in Amorphous Poly(ethylene terephthalate): A Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.1021/ma011318uopenalex-snapshot
Molecular Dynamics Simulation of Bulk Atactic Polystyrene in the Vicinity of T g
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