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 2021-11-01 to 2025-11-01.)
ArticleCitations
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders24
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders16
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency16
Simulation on Critical Frequency of Polymer in Electrostrictive Properties14
Front Cover: Macromol. Theory Simul. 6/202312
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method10
Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory10
10
9
Dimensions of Crosslinked Polymers without Rings8
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field7
Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis7
Intramolecular Hydrogen Bonding in DIBMA Model Compounds6
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State6
Masthead: Macromol. Theory Simul. 6/20216
Issue Information: Macromol. Theory Simul. 5/20256
Ring Homopolymers Prefer Crumpling into Odd‐Length Segments5
5
The z‐Average of Cross‐Linked Polymers5
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation5
Influence of Process Parameters on the Gas Phase Polymerization of Ethylene: RSM or ANN Statistical Methods?5
Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model5
5
Masthead: Macromol. Theory Simul. 4/20245
5
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement4
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization4
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes4
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite4
4
Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis4
Do Entangled Polymer Chains Reptate?4
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer4
Molecular‐Level Insights into the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle by Molecular Dynamics Simulation4
Front Cover: Macromol. Theory Simul. 4/20244
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes3
Linear and Ring Polymer Brushes: A Density Functional Theory Study3
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System3
Masthead: Macromol. Theory Simul. 1/20223
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples3
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles3
Masthead: Macromol. Theory Simul. 5/20233
Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture3
30 Years of Macromolecular Theory and Simulations3
Modeling the Enthalpy Relaxation Kinetics of Glassy Polystyrene Using Different Fictive Temperatures for Different Properties3
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst3
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers3
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation3
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
Issue Information: Macromol. Theory Simul. 3/20253
Investigation of Self‐Assembly of Symmetric and Asymmetric Peptide Bolaamphiphiles by COSMO‐RS and Atomistic Simulations and Their Interactions with POPC Bilayers3
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?2
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells2
Front Cover: Macromol. Theory Simul. 1/20252
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel2
2
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study2
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation2
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
Efficient Computation of Single‐Chain Partition Functions in Field‐Theoretic Simulations of Polymers With Nested Tree‐Like Topologies2
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation2
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self‐Avoiding Walks Models2
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling2
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