Macromolecular Theory and Simulations

Papers
(The TQCC of Macromolecular Theory and Simulations is 2. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2022-01-01 to 2026-01-01.)
ArticleCitations
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders25
Issue Information: Macromol. Theory Simul. 6/202518
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders18
Simulation on Critical Frequency of Polymer in Electrostrictive Properties15
Front Cover: Macromol. Theory Simul. 6/202311
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency11
Intrinsic Behavior of the Internal Energy, Enthalpy, Helmholtz Free Energy and Gibbs Free Energy for the Polyethylene in the Process When Two of Thermodynamic Factors, Pressure, Volume, Temperature an11
Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory10
10
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method10
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field7
Intramolecular Hydrogen Bonding in DIBMA Model Compounds7
Issue Information: Macromol. Theory Simul. 5/20257
7
Dimensions of Crosslinked Polymers without Rings7
Ring Homopolymers Prefer Crumpling into Odd‐Length Segments7
Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis7
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State7
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation7
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Masthead: Macromol. Theory Simul. 4/20246
6
Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model5
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer5
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite5
Do Entangled Polymer Chains Reptate?5
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement5
Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis5
The z‐Average of Cross‐Linked Polymers5
5
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization5
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes4
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System4
Front Cover: Macromol. Theory Simul. 4/20244
Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture4
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?4
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Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation4
Issue Information: Macromol. Theory Simul. 3/20254
Masthead: Macromol. Theory Simul. 1/20223
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?3
Efficient Computation of Single‐Chain Partition Functions in Field‐Theoretic Simulations of Polymers With Nested Tree‐Like Topologies3
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers3
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles3
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes3
Fluid to Solid Transition in Colloidal Suspensions of Thermo Responsive Core–Shell Soft Particles Interacting through Multi‐Hertzian Pair‐Potential: A Monte Carlo Study3
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells3
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst3
Masthead: Macromol. Theory Simul. 5/20233
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Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study3
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation2
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation2
Front Cover: Macromol. Theory Simul. 1/20252
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel2
A Method to Accurately Predict Fatigue Life of Carbon Black‐Filled Natural Rubber Components Incorporating Self‐Heating Temperature2
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self‐Avoiding Walks Models2
Rheological and Thermal Behavior of Calendering Process of Hybrid Nanofluid: A Magnetohydrodynamic Thin Film Analysis2
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics2
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling2
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains2
A Comparison of Bead‐Spring and Site‐Binding Models for Weak Polyelectrolytes2
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