Macromolecular Theory and Simulations

Article	Citations
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	28
Issue Information: Macromol. Theory Simul. 6/2025	22
Simulation on Critical Frequency of Polymer in Electrostrictive Properties	19
Front Cover: Macromol. Theory Simul. 6/2023	18
Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory	13
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	12
Issue Information: Macromol. Theory Simul. 1/2026	10
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	10
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 an	10
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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	7
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	7
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Intramolecular Hydrogen Bonding in DIBMA Model Compounds	7
Issue Information: Macromol. Theory Simul. 5/2025	7
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Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis	7
The z‐Average of Cross‐Linked Polymers	6
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Masthead: Macromol. Theory Simul. 4/2024	6
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System	5
Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis	5
Do Entangled Polymer Chains Reptate?	5
Front Cover: Macromol. Theory Simul. 4/2024	5

Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture	5
Issue Information: Macromol. Theory Simul. 3/2025	5
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	5
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	5
Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model	5
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?	5
Fluid to Solid Transition in Colloidal Suspensions of Thermo Responsive Core–Shell Soft Particles Interacting through Multi‐Hertzian Pair‐Potential: A Monte Carlo Study	5
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer	5
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization	5
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Masthead: Macromol. Theory Simul. 5/2023	4
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
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes	4
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst	4
Empirical Determination of the Thermodynamic Equilibrium Fluctuation of Volume, Pressure, Entropy, and Temperature for Polyethylene Based on the Pressure‐Volume‐Temperature‐Entropy Equation of State	4
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers	4
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Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling	3
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	3
A Method to Accurately Predict Fatigue Life of Carbon Black‐Filled Natural Rubber Components Incorporating Self‐Heating Temperature	3
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study	3
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Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	2
Masthead: Macromol. Theory Simul. 3/2023	2
Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study	2
Issue Information: Macromol. Theory Simul. 2/2026	2
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains	2
Efficient Computation of Single‐Chain Partition Functions in Field‐Theoretic Simulations of Polymers With Nested Tree‐Like Topologies	2
Front Cover: Macromol. Theory Simul. 1/2025	2
Rheological and Thermal Behavior of Calendering Process of Hybrid Nanofluid: A Magnetohydrodynamic Thin Film Analysis	2
Masthead: Macromol. Theory Simul. 5/2022	2
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation	2
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self‐Avoiding Walks Models	2
Molecular Simulation Study on Thermal Property and Electron Property of Polypyrrole/ Nitrogen‐modified Graphene Composites	2
Step‐Growth Polymerized Systems of type “A3 + A1”: A Method to Calculate the Bivariate (Molecular size) × (Square Radius of Gyration) Number Distribution	2
Theories of the Effects of Copolymer Addition on the Interfacial Tension between Polymer Blend Components: A Review	2
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells	2
Dimensions of Network Polymers: Universal Relationship for the Ratio between Mean‐Square Radius of Gyration and Graph Diameter	1
Masthead: Macromol. Theory Simul. 5/2024	1
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	1
Masthead: Macromol. Theory Simul. 2/2024	1
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Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	1
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Masthead: Macromol. Theory Simul. 6/2024	1
Non‐Isothermal Analysis of the Blade Coating Using Bingham Plastic Fluid with Slip Effects	1
Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms	1
Masthead: Macromol. Theory Simul. 3/2022	1
Swelling Behaviors of Natural Rubber/Solvent Systems Based on the Extended Modified Double Lattice Model	1
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Numerical Simulation of Mixing Enhancement in a Single Screw Extruder by Different Internal Baffles	1
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The Importance of the Knowledge of Errors in the Measurements in the Determination of Copolymer Reactivity Ratios from Composition Data	1
Morphological Transitions of Block Copolymer Micelles: Implications for Mesoporous Materials Ordering	1
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	1
Masthead: Macromol. Theory Simul. 4/2023	1
Formation of Ordered Patterns in Electroresponsive Polymer Ionic Liquid Blends	1
Issue Information: Macromol. Theory Simul. 1/2025	1
Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites	1
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Nonlinear Polymerization in an HCSTR, the Age Distribution and the Inhomogeneous Distribution of Branch Points	1
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	1
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Data‐Driven Machine Learning Framework as an In‐Line Melt Flow Index Analyzer in Polyethylene Granulation	1
Experimental Study on Polymer–Polymer Interfacial Thermal Resistance	1
Numerical Simulation and Analysis of CO2 Bubble Deformation in PET Continuous Extrusion Process	1
Coupled Electro‐Thermal and Mechanical Simulation of Radio‐Frequency Welding of ETPU Bead Foams: A Multiphysics Approach and Its Experimental Validation	1
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	1
A Comparison of Bead‐Spring and Site‐Binding Models for Weak Polyelectrolytes	1
A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding	1
Redefining Gelation with Polymer Growth Dimensionality: A Monad‐Based Criterion Quantifying Cyclization Effects	1
Effect of Patch Size and Attraction Energy on Polymer Chain Adsorption in Slits Created by Opposing Patch‐Patterned Surfaces	0
Masthead: Macromol. Theory Simul. 6/2022	0
Predicting Multi‐Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory	0
Quantitative Structure‐Property Relations for Polyester Materials via Statistical Learning	0
An Alternative Explanation of the Microscopic Dynamics of Cyclic Polymers	0
A Hybrid Numerical Approach for Convective Heat Transfer and Nonlinear Slip Analysis in the Blade Coating Process	0
Front Cover: Macromol. Theory Simul. 2/2025	0
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	0
Optimizing Solvent Systems for Effective Lutein Solvation: A Molecular Dynamics Approach Using 2‐Methyl Tetrahydrofuran, Deep Eutectic Solvent, Microemulsion, and Hexane	0
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Retrosynthetic and Synthetic Reaction Prediction Model Based on Sequence‐to‐Sequence with Attention for Polymer Designs	0
Effect of Hydrolyzed Polyacrylamide on the Emulsion Stability by Multiple Light Scattering and Molecular Dynamics Simulation	0
Numerical Modeling and Simulation of the Nonisothermal Double Quench Phase Separation Process for the Production of Polymeric Membranes Using Polystyrene‐Cyclohexanol Polymer Solution	0
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Processing Properties and Thermal Stability of Poly(vinyl chloride‐co‐vinyl acetate) by Experiments and Molecular Dynamics Simulations	0
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Hybrid Stochastic Simulation for Accelerated Modeling of Free Radical and Degenerative Transfer Polymerization	0
Combining 13C‐NMR Triad Sequence Data with Joint Molecular Weight and Composition Data to Estimate Parameters in a Gas‐Phase Polyethylene Reactor Model	0
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	0
Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows	0
Heat Transfer Analysis of the Blade Coating Process Using Oldroyd 4‐Constant Nanofluid Model With Non‐Linear Slip and Magnetohydrodynamics (MHD) Effects	0
A Model to Predict the Flow Rate in Single Conical Screw Extruder	0
Correction of Experimental Thermal Analysis Data and Kinetic Computations Using Isoconversional state Diagrams	0
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Numerical Simulation on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study	0
Effect of Weight Functions on the Dynamics and Rheology of Dilute Polymer Solutions in Dissipative Particle Dynamics Simulations	0
Reevaluating Analytical Approximations of Fick's Second Law: A Computational Perspective	0
Master Curve for the Dimensions of Statistical Network Polymers	0
Aging of Tetrafluoroethylene Propylene (FEPM) Material in High‐Pressure HighTemperature Hydrogen Sulfide Downhole Environment: Theory, Modeling, Experiments, and Material Lifetime Prediction	0
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	0
A Computational Study of Physical Properties of Nitrile‐Butadiene Rubber via Molecular Dynamics Simulations	0
Revisiting the Master Curve Relationship for the Dimensions of Network Polymers	0
Effects of Multiple Cycles On the Resistance Distance of a Strand in a Homogeneous Polymer Network	0
Polyimide/Silica Nanocomposites with Enhanced Tensile Strength: Size Effects and Covalently Bonded Interface	0
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	0
Comment on Copolymer Randomization by End‐Group Interchain Exchange Reactions	0
Brownian Dynamics Investigations of the Scattering Function of Ideal and Excluded Volume Ring Polymers in Higher Dimensions	0
Dimensions of Network Polymers	0
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Front Cover: Macromol. Theory Simul. 4/2025	0
Masthead: Macromol. Theory Simul. 2/2023	0
Single‐Step Kinetic Predictions Based on a Constructed Isoconversional State Diagram	0
Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations	0
Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile‐Butadiene Rubber Composite: Molecular Dynamics Simulation	0
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation	0
An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers	0
Potential of Phenylalanine‐, Tryptophan‐, and Tyrosine‐MOF‐5 Composites for Selective Carbon Dioxide and Methane Adsorption	0
Numerical Simulation and Process Optimization of Injection‐Molded Silicone Rubber Cable Joints for High‐Voltage Applications	0
Dynamic Modeling of Vinyl Chloride Suspension Polymerization in a Continuous Oscillatory Baffled Reactor	0
Masthead: Macromol. Theory Simul. 1/2023	0
Masthead: Macromol. Theory Simul. 4/2022	0
Mechanical Effect Produced by Photo‐Switchable Reactions: Insights from Molecular Simulations	0
Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride	0
Hybrid Conjugated Nanostructures of Polythiophene and Carbon Allotropes: Simulation‐Based Probing of Structural and Electronic Interplay	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation	0
Issue Information: Macromol. Theory Simul. 2/2025	0

Issue Information: Macromol. Theory Simul. 4/2025	0
Spatial Dimension Determined Stability of Hierarchical Structures in A(BC)2B Multiblock Copolymers	0
Masthead: Macromol. Theory Simul. 3/2024	0
Issue Information: Macromol. Theory Simul. 3/2026	0
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo	0
Mechanical Properties of Polymer Composites Reinforced by 3D Interlocking CNTs—Graphene: A Molecular Dynamics Study	0
Effect of Highly Crosslinked Domains on the Dimensions of Network Polymers	0
Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices	0
Numerical Analysis of the Blade Coating Process Using Non‐Newtonian Nanofluid with Magnetohydrodynamic (MHD) and Slip Effects	0
Mesoscopic Simulation of Centrifugal Melt Electrospinning of PPESK	0
Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer	0
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A Versatile Molecular Dynamics Force Field for Modelling Polyhydroxyalkanoate Structure and Barrier Properties	0
Masthead: Macromol. Theory Simul. 1/2024	0
Dynamics Responses of Graphene Nanoplatelets‐Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study	0
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Structure and Dynamics of Ions in a Poly(ethylene oxide) Matrix Near a Graphite Surface	0
Atomistic MD Simulations of n‐Alkanes in a Phospholipid Bilayer: CHARMM36 versus Slipids	0
Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis	0
Masthead: Macromol. Theory Simul. 6/2023	0
Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions	0
A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS‐CNT	0
Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach	0
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Monte Carlo Simulation of Long Hard‐Sphere Polymer Chains in Two to Five Dimensions	0
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Determination of the Kinetic Parameters of Condensed Phase Reactions Using Chebyshev Series Expansion	0
Entropic Repulsion and Local Order in Doubly Tethered Polymers on a Surface	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
Lignin‐Based Multilamellar Aggregates for Removing Ofloxacin Antibiotic: A Dissipative Particle Dynamics Simulation Study	0
Z‐Average of Cross‐Linked Copolymers and Branched Polycondensates	0
Assessing Dynamic Viscosity of Polyethylene Glycol (PEG): Sensitivity Analysis and AI‐Based Modeling	0
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Determination of the Kinetic Parameters of Multistage Condensed Phase Reactions	0
Random Branching and Cross‐linking of Polymer Chains, Analytical Functions for the Bivariate Molecular Weight Distributions	0
Bayesian Optimization in Polymer Modeling: From Coarse‐Graining Foundations to Autonomous Inverse Design	0
Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations	0
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	0
Copolymer Randomization by End‐Group Interchain Exchange Reactions	0
Extensions to Miller Macosko Theory and Validation by Means of Stockmayer's Equation	0
Time–Temperature‐Transformation (TTT) Cure Diagram of an Epoxy–Amine System	0
3D Multi‐Physics Finite Element Simulation of the Selective Laser Sintering Process for Polyamide 12: Effects of Laser Parameters on Melt Pool Formations and Sintering Quality	0
The Logistic Function in Glass Transition Models of Amorphous Polymers: II. A Theoretical Framework for Isothermal Compression Processes	0
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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	0
Screw Configuration Analysis Algorithm and Energy Correction Model for Polypropylene Melt Behavior in Twin‐Screw Extrusion	0
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
On the Effective Lifetime of Reversible Bonds in Transient Networks	0