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Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization Macromol. Theor. Simul. (IF 1.4) Pub Date : 2024-03-14 Hui Li, Kaiming Gao, Haitao Zhao, Zijian Xue, Zhenbin Chen, Xuefeng Lu, Hong Liu
Spatial gradient materials occupy an important research position in the field of functional materials with their unique porous structure. Gradient changes in pore size and density distribution have received extensive attention in the fields of biomimetic and smart materials. The gradient transition law is mathematically related to the driving force of isomerization reaction and component phase separation
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A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding Macromol. Theor. Simul. (IF 1.4) Pub Date : 2024-03-11 Ionel Popa
The conformation of macromolecules attached to a surface is influenced by both their excluded volume and steric forces. Here I use self‐avoiding random walk simulations to evaluate the occurrence of various conformations as a function of the number of monomeric units to estimate the effect of conformational entropy of a tethered chain. Then, a more realistic scenario is assessed, which can more accurately
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Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities? Macromol. Theor. Simul. (IF 1.4) Pub Date : 2024-03-08 Christian Brosseau
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Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel Macromol. Theor. Simul. (IF 1.4) Pub Date : 2024-03-04 Baiping Xu, Ruifeng Liang, Shuping Xiao, Yanhong Feng, Huiwen Yu
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The z-Average of Cross-Linked Polymers Macromol. Theor. Simul. (IF 1.4) Pub Date : 2024-02-09 Rolf Bachmann
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A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS-CNT Macromol. Theor. Simul. (IF 1.4) Pub Date : 2024-02-08 Poovendran Karuppiah, Ramanujam Nambi Ramachary, Joseph Wilson Kulandai Samy, Prasanna Venkatesh Vadivel Murugan
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Potential of Mean Force of Short-Chain Surface Adsorption using Non-Uniform Sampling Windows for Optimal Computational Efficiency Macromol. Theor. Simul. (IF 1.4) Pub Date : 2024-01-17 Naveen Kumar Vasudevan, Dongyang Li, Li Xi
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Single-Step Kinetic Predictions Based on a Constructed Isoconversional State Diagram Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-12-22 Qi Tao, Thomas Krivec, Wolfgang Kern
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Ligand-Mediated Interaction of Nanoparticles with Lipid Membranes Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-11-28 Sandeep Mathew, Mohamed Laradji, P.B. Sunil Kumar
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Potential of Mean Force of Short-Chain Surface Adsorption using Non-Uniform Sampling Windows for Optimal Computational Efficiency Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-10-12 Naveen Kumar Vasudevan, Dongyang Li, Li Xi
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Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co-Rotating Non-Twin Screw Channel Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-10-05 Baiping Xu, Ruifeng Liang, Shuping Xiao, Yanhong Feng, Huiwen Yu
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Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-09-27 Esteban Fregoso-Israel, Ángeles Olvera-Treviño, Juan Enrique Romero-Hernández, Gerardo Omar Hernández-Segura, Carlos Álvarez-Maciel
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Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase-Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-09-15 Jiro Suzuki, Yushu Matsushita
Front Cover: Visualizing higher probability sites for end segments forming a matrix phase formed by B-component in a BCC lattice structure from an AB diblock copolymer. The red surfaces are the A/B interfaces, and the higher probability isosurface of end B-segments is displayed in green. The end segments are localized on the frame of the Kelvin's tetrakaidecahedron, truncated octahedron. This is reported
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Effect of In-Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-09-09 Yury A. Kriksin, Yaroslav V. Kudryavtsev
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Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-08-27 Praphul Kumar, Sanjay Jana, Hari Shyam, Indranil Saha Dalal
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Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self-Avoiding Walks Models Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-08-19 Christopher Alexander Litle, Yongmei Wang
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Mesoscopic Simulation of Centrifugal Melt Electrospinning of PPESK Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-08-18 Han Guo, Jia Chen, Xujin Lv, Xin Qu, Baoyan Zhang, Gongqiu Peng, Yong Liu
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Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-08-07 Jinzhi Yao, Yan Xu, Jianping Zhou, Kai Li
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Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-07-18 Yoshitake Suganuma, James A. Elliott
Front Cover: In article number 2300014, Yoshitake Suganuma and James A. Elliott investigate the effect of crosslink density on mechanical properties of isotactic polypropylene (iPP) by the dissipative particle dynamics (DPD) method. Coarse-grained structures of iPP (blue chains) with different numbers of crosslinks (magenta spheres) are developed from an all-atom model of iPP by Bayesian optimization
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Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-07-01 Yalan Qiao, Min Luo, Qinjian Yin, Yihan Wang, Ge Zhou
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Master Curve for the Dimensions of Statistical Network Polymers Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-06-28 Hidetaka Tobita
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A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-06-01 Tomás Romero Pietrafesa, Adriana Brandolin, Claudia Sarmoria, Mariano Asteasuain
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Dynamics Responses of Graphene Nanoplatelets-Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-05-31 Zheng Li, Tong Li, Ke Zhang, Bo Wang
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Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-05-30 Christian Lauer, Wolfgang Paul
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Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-05-25 Khoa Dang Dinh, Marvin Bishop
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Emergence and Stability of Hierarchical Structures under Cylindrical Confinement Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-05-18 Tiancheng Chen, Yuci Xu
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Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-05-12 Soheil Arbabi, Panagiotis E. Theodorakis
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On the Effective Lifetime of Reversible Bonds in Transient Networks Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-05-05 Sachin Shanbhag, Ralm G. Ricarte
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Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase-Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-05-04 Jiro Suzuki, Yushu Matsushita
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Kinetic Monte Carlo Simulations as a Tool for Unraveling the Impact of Solvent and Temperature on Polymer Topology for Self-Initiated Butyl Acrylate Radical Polymerizations at High Temperatures Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-04-18 Jonas Mätzig, Marco Drache, Georg Drache, Sabine Beuermann
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Dimensions of Network Polymers: Universal Relationship for the Ratio between Mean-Square Radius of Gyration and Graph Diameter Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-04-14 Hidetaka Tobita
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Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-04-13 Yoshitake Suganuma, James A. Elliott
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Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-04-06 Benoit Minisini, Armand Soldera
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Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-03-20 Meng Song, Meng Wang, Chaole Wang, Jihong Song, Yunan Li, Fengyi Cao, Guomin Yu, Qi Qin
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Monte Carlo Simulation of Long Hard-Sphere Polymer Chains in Two to Five Dimensions Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-03-18 Stefan Schnabel, Wolfhard Janke
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Retrosynthetic and Synthetic Reaction Prediction Model Based on Sequence-to-Sequence with Attention for Polymer Designs Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-03-17 Hiroaki Taniwaki, Hiromasa Kaneko
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Atomistic MD Simulations of n-Alkanes in a Phospholipid Bilayer: CHARMM36 versus Slipids Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-03-12 Anika Wurl, Tiago M. Ferreira
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Predicting Multi-Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-02-24 Stijn H. M. van Leuken, Rolf A. T. M. van Benthem, Remco Tuinier, Mark Vis
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Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-02-23 Thomas Kunze, Christian Dreßler, Daniel Sebastiani
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Emergence and Stability of Hierarchical Structures under Cylindrical Confinement Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-02-22 Tiancheng Chen, Yuci Xu
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Numerical Characterization of Mixing in a Kneading Element Channel of Dual-Speed Corotating Non-Twin Screws Using Lagrangian Statistics Method Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-01-19 Baiping Xu, Ruifeng Liang, Shuping Xiao, Lingcao Tan, Jian Song, Huiwen Yu
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Combining 13C-NMR Triad Sequence Data with Joint Molecular Weight and Composition Data to Estimate Parameters in a Gas-Phase Polyethylene Reactor Model Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-01-12 Jakob I. Straznicky, Jennifer P. Aiello, Lauren A. Gibson, Yan Jiang, Timothy Boller, Hsu Chiang, Kimberley B. McAuley
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Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-01-06 Meng Song, Meng Wang, Chaole Wang, Jihong Song, Yunan Li, Fengyi Cao, Guomin Yu, Qi Qin
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Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer Macromol. Theor. Simul. (IF 1.4) Pub Date : 2023-01-04 Thoudam Vilip Singh, Lenin S. Shagolsem
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Random Branching and Cross-linking of Polymer Chains, Analytical Functions for the Bivariate Molecular Weight Distributions Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-12-23 Rolf Bachmann, Marcel Klinger, Jan Meyer
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Polyimide/Silica Nanocomposites with Enhanced Tensile Strength: Size Effects and Covalently Bonded Interface Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-12-07 Yu Wang, Wenlong Yang, Jiaqi Lin, Xinmei Liu, Yuhang Zuo, Hongguo Sun, Ying Yang
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Processing Properties and Thermal Stability of Poly(vinyl chloride-co-vinyl acetate) by Experiments and Molecular Dynamics Simulations Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-11-25 Runyue Li, Daolei Lin, Shiqin Xu, Xingzheng Chen, Guofeng Tian, Dezhen Wu
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Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-11-24 Robert Reischke
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Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-11-18 Tsutomu Furuya, Tsuyoshi Koga
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Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-11-09 Aviral Srivastava, Sumit Sharma, Pramod Rakt Patel
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Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-10-25 Yunrui Lan, Weijin Song, Jincheng Wang
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Linear Relationship between Mean-Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-10-20 Hidetaka Tobita
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Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile-Butadiene Rubber Composite: Molecular Dynamics Simulation Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-10-17 Qi He, Zhao-Dong Xu, Yeshou Xu, Ying-Qing Guo, Xing-Huai Huang, Yao-Rong Dong, Abid Ali Shah
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Numerical Characterization of Mixing in a Kneading Element Channel of Dual-Speed Corotating Non-Twin Screws Using Lagrangian Statistics Method Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-10-06 Baiping Xu, Ruifeng Liang, Shuping Xiao, Lingcao Tan, Jian Song, Huiwen Yu
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Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-09-16 Jiro Suzuki, Atsushi Takano, Yushu Matsushita
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Intramolecular Hydrogen Bonding in DIBMA Model Compounds Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-08-30 Cornelis A. van Walree
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Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-08-30 Tsutomu Furuya, Tsuyoshi Koga
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Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi-Population Genetic Algorithms Macromol. Theor. Simul. (IF 1.4) Pub Date : 2022-07-29 Marcos A Gonzalez-Olvera, Luis Olivares-Quiroz