A deep insight of solubility behavior, mechanical quantum, thermodynamic, and mechanical properties of Pebax-1657 polymer blends with various types of vinyl polymers: A mechanical quantum and molecular dynamics simulation study

Recent Advances in First-Principles Based Molecular Dynamics

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Molecular Dynamic Simulation Approach to Understand the Physical and Proton Transport Properties of Chitosan/Sulfonated Poly(Vinyl Alcohol) Composite Membranes

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Molecular dynamics simulation of carbon peapod-like nanomaterials in desalination process

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Investigation of doped carbon nanotubes on desalination process using molecular dynamics simulations

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Molecular dynamics and quantum simulation of different cationic dyes removal from contaminated water using UiO-66 (Zr)-(COOH)2 metal–organic framework

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Approach to evaluate the gas/aerosol partition coefficient of organic volatile compounds using DFT methods associated with polarizable continuum models

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CO2/CH4 mixed gas separation using poly(ether-b-amide)-ZnO nanocomposite membranes: Experimental and molecular dynamics study

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Analysis of the structures and interactions between CL-20 and its formers

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Prediction of Electrical Conductivity of Deep Eutectic Solvents Using COSMO-RS Sigma Profiles as Molecular Descriptors: A Quantitative Structure–Property Relationship Study

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Diverse Morphologies of Block Copolymers by Blending with Homo (and Co) Polymers

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The effect of silica nanoparticles on polysulfone–polyethylene glycol (PSF/PEG) composite membrane on gas separation and rheological properties of nanocomposites

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Simultaneous enhancement of CO2 permeability and CO2/CH4 and CO2/N2 selectivity via incorporating dense, rubbery and CO2-philic vinyl acetate- based copolymers into poly(ethylene oxide-b-amide 6) membranes

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Molecular dynamic simulation of performance of modified BAMO/AMMO copolymers and their effects on mechanical properties of energetic materials

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A novel ternary mixed matrix membrane comprising polyvinyl alcohol (PVA)-modified poly (ether-block-amide)(Pebax®1657)/graphene oxide nanoparticles for CO2 separation

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Molecular simulation on the mechanical and thermal properties of carbon nanowire modified cellulose insulating paper

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Quantitative analysis of QM/MM boundary artifacts and correction in adaptive QM/MM simulations

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Cationic dyes adsorption by Na-Montmorillonite Nano Clay: Experimental study combined with a theoretical investigation using DFT-based descriptors and molecular dynamics simulations

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Hierarchical multiscale analysis of polyimide films by molecular dynamics simulation: Investigation of thermo-mechanical properties

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Effect of external and internal plasticization on the glass transition temperature of (Meth)acrylate polymers studied with molecular dynamics simulations and calorimetry

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Tuning interfacial structure and mechanical properties of graphene oxide sheets/polymer nanocomposites by controlling functional groups of polymer

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Preparation of amino functionalized titanium oxide nanotubes and their incorporation within Pebax/PEG blended matrix for CO2/CH4 separation

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The effect of ZIF-90 particle in Pebax/PSF composite membrane on the transport properties of CO2, CH4 and N2 gases by molecular dynamics simulation method

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Evaluation of DFT methods to calculate structure and partial atomic charges for zeolite N

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Porous covalent triazine piperazine polymer (CTPP)/PEBAX mixed matrix membranes for CO2/N2 and CO2/CH4 separations

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Comparison between ZIF-67 and ZIF-8 in Pebax® MH-1657 mixed matrix membranes for CO2 separation

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Molecular dynamics simulation on the physical properties of the novel designed poly-(phthalazinone ether sulfone ketone) (PPESK)

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Dynamic Monte Carlo simulations of effects of nanoparticle on polymer crystallization in polymer solutions

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Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks

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Effects of different functional groups in graphene nanofiber on the mechanical property of polyvinyl alcohol composites by the molecular dynamic simulations

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Effect of PEG-MEA and graphene oxide additives on the performance of Pebax®1657 mixed matrix membranes for CO2 separation

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Prediction of properties of silica nanoparticle/hydroxyapatite fiber reinforced Bis-GMA/TEGDMA composites using molecular dynamics

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Investigation and comparative study of the quantum molecular descriptors derived from the theoretical modeling and Monte Carlo simulation of two new macromolecular polyepoxide architectures TGEEBA and HGEMDA

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Molecular mechanisms in compatibility and mechanical properties of Polyacrylamide/Polyvinyl alcohol blends

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Pebax membrane for CO2 /CH4 separation: Effects of various solvents on morphology and performance

(2016) Mojgan Isanejad et al.   JOURNAL OF APPLIED POLYMER SCIENCE

The thermo-mechanical properties estimation of fullerene-reinforced resin epoxy composites by molecular dynamics simulation – A comparative study

(2016) F. Jeyranpour et al.   POLYMER

CO 2 /CH 4 separation by high performance co-casted ZIF-8/Pebax 1657/PES mixed matrix membrane

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Effects of composition ratio on the properties of poly(vinyl alcohol)/poly(acrylic acid) blend membrane: A molecular dynamics simulation study

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Evaluation of glass transition temperature of PVC/POSS nanocomposites

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Compatibility and mechanical properties of BAMO–AMMO/DIANP composites: A molecular dynamics simulation

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Molecular dynamics simulation study of carboxylated and sulfonated poly(arylene ether sulfone) membranes for fuel cell applications

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Comparative investigation of thermal and mechanical properties of cross-linked epoxy polymers with different curing agents by molecular dynamics simulation

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Organic semiconductor density of states controls the energy level alignment at electrode interfaces

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Study of CO2 separation with PVC/Pebax composite membrane

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The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation

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Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature

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Thermoplastic Vinyl Polymers: From Macro to Nanostructure

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Computing thermomechanical properties of crosslinked epoxy by molecular dynamic simulations

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Effect of calcium carbonate particle size and surface pretreatment on polyurethane composite Part I: interface and mechanical properties

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The electrostatic potential: an overview

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Microstructural Characterization and Charge Transport in Thin Films of Conjugated Polymers

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Molecular dynamics simulation of miscibility in several polymer blends

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On the Correlation between Miscibility and Solubility Properties of Energetic Plasticizers/Polymer Blends: Modeling and Simulation Studies

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