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Toward Olefin Multiblock Copolymers with Tailored Properties: A Molecular Perspective

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2021; 30 (3)

Recent progress in macromolecular reaction engineering has enabled the synthesis of sequence-controlled polymers. The advent of olefin block copolymer......

Theoretical Methods of the Size Distribution Function for the Products of Hyperbranched Polymerization

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2021; 30 (3)

In the theory of hyperbranched polymerization, due to the difficulty of deriving isomers of conformations, the early Flory's probability method and St......

Study on the Thermal Stability of Urea-Formaldehyde Resin Microcapsules with Nanosilica Incorporation by Molecular Dynamics Simulation and Experiments

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2021; 30 (5)

It is an innovation to self-heal the microdefects inside materials by doping microcapsules. Urea-formaldehyde resin (UF) microcapsule is widely used i......

NNI-SMOTE-XGBoost: A Novel Small Sample Analysis Method for Properties Prediction of Polymer Materials

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2021; 30 (5)

Despite the usage of machine learning accelerating the properties prediction of polymer materials, obtaining a large number of samples to achieve accu......

Mesoscale Simulation on the Hydrated Morphologies of SPEEK Membrane

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, ; ()

Proton transport in proton exchange membrane is considered to depend on the hydrophilic domain formed by the microphase separation between hydrophobic......

Molecular Weight Distribution in Ring-Opening Polymerization of Propylene Oxide Catalyzed by Double Metal Complex: A Model Simulation

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, ; ()

In the present work, method of moments is used to model the molecular weight distribution (MWD) of polypropylene glycol (PPG) produced with ring-openi......

Phase Behavior of Partially Charged Polyelectrolyte Solutions with Salt: A Theoretical Study

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, ; ()

Weakly (or partially) charged polyelectrolytes represent an important subset of the polyelectrolyte family. For instance, polycarboxylate-based superp......

The Influence of Microstructure on Sound Absorption of Polyurethane Foams through Numerical Simulation

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, ; ()

It exists an unchanging requirement in modern society to achieve an ideal fuel economy using light acoustic packaging with good sound absorption perfo......

Relaxation Time Spectrum and Dynamics of Stretched Polymer Chain in Dilute theta Solution: Implicit Solvent Model versus Explicit Solvent Model

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2020; 29 (3)

Relaxation dynamics of a single stretched polymer chain after releasing the two fixed ends in dilute solutions are investigated by using implicit solv......

Properties Prediction and Design of Tire Tread Composites Using Machine Learning

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2020; 29 (3)

The present study focuses on exploring the relationship between various properties of tire tread composites and filler system using machine learning. ......

Simplification of Hyperelastic Constitutive Model and Finite Element Analysis of Thermoplastic Polyurethane Elastomers

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2020; 29 (4)

In this work, the simplified hyperelastic constitutive model and finite element analysis of thermoplastic polyurethane elastomers (TPUs) under uniaxia......

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

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2020; 29 (3)

Molecular dynamics simulations have been extensively carried out to study glass transition of polymers for over 20 years, in which a central but still......

Research on the Interfacial Interaction between Polyacetylene and Silver Nanowire

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2020; 29 (6)

The interfacial interaction between silver nanowire and polyacetylene is demonstrated using a molecular dynamic simulation. The simulation results dis......

Networked Nanogels from Self-Assembly of End-Functionalized Polymers at the Vapor/Liquid Interface: Molecular Dynamics Simulations

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2019; 28 (2)

Polymers confined at a vapor/liquid interface are particularly interesting and important as the immiscibility degree of polymers in the vapor phase is......

JIF:1.84

Investigation of the Rheological Behaviors of Polymeric Materials in the Film Casting Process through Multiscale Modeling and Simulation Method

期刊: MACROMOLECULAR THEORY AND SIMULATIONS, 2019; 28 (3)

Polymeric materials show the features of different lengths and time scales. In order to achieve optimized applications in practical forming process, i......

JIF:1.84

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