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 2021-06-01 to 2025-06-01.)
ArticleCitations
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders23
Theory of Y‐ and Comb‐Shaped Polymer Brushes: The Parabolic Potential Framework19
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders15
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency12
Front Cover: Macromol. Theory Simul. 6/202312
Simulation on Critical Frequency of Polymer in Electrostrictive Properties11
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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
Dimensions of Crosslinked Polymers without Rings9
9
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State9
Masthead: Macromol. Theory Simul. 6/20218
Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis8
Ring Homopolymers Prefer Crumpling into Odd‐Length Segments8
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field8
7
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation7
Intramolecular Hydrogen Bonding in DIBMA Model Compounds7
Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation7
Influence of Process Parameters on the Gas Phase Polymerization of Ethylene: RSM or ANN Statistical Methods?6
Masthead: Macromol. Theory Simul. 4/20216
Masthead: Macromol. Theory Simul. 4/20246
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Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis5
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer5
Front Cover: Macromol. Theory Simul. 4/20245
Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model5
The z‐Average of Cross‐Linked Polymers5
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement5
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes5
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite5
Do Entangled Polymer Chains Reptate?5
4
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization4
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
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System4
Microscopic Carriers of Plasticity in Glassy Polystyrene4
Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture4
30 Years of Macromolecular Theory and Simulations4
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation4
Molecular‐Level Insights into the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle by Molecular Dynamics Simulation4
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ$\gamma$ Mie Equation of State4
Masthead: Macromol. Theory Simul. 1/20224
Masthead: Macromol. Theory Simul. 5/20233
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst3
Investigation of Self‐Assembly of Symmetric and Asymmetric Peptide Bolaamphiphiles by COSMO‐RS and Atomistic Simulations and Their Interactions with POPC Bilayers3
Issue Information: Macromol. Theory Simul. 3/20253
Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step‐Growth Polymerization: Insight into Recycling of Polyurethanes3
Masthead: Macromol. Theory Simul. 5/20213
Linear and Ring Polymer Brushes: A Density Functional Theory Study3
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples3
Modeling the Enthalpy Relaxation Kinetics of Glassy Polystyrene Using Different Fictive Temperatures for Different Properties3
Front Cover: Macromol. Theory Simul. 4/20213
Front Cover: Macromol. Theory Simul. 1/20252
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains2
Diagnosing Parameter Estimability Problems in Polymerization Models2
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles2
Efficient Computation of Single‐Chain Partition Functions in Field‐Theoretic Simulations of Polymers With Nested Tree‐Like Topologies2
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells2
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation2
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics2
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers2
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Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study2
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel2
Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations2
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
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes2
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation2
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling2
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