Macromolecular Theory and Simulations

Article	Citations
Issue Information: Macromol. Theory Simul. 6/2025	29
A Probabilistic Interpretation of the Relative Energy Difference in Hansen Solubility Theory	25
Simulation on Critical Frequency of Polymer in Electrostrictive Properties	22
Front Cover: Macromol. Theory Simul. 6/2023	19
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	14
Issue Information: Macromol. Theory Simul. 1/2026	12
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	12
Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory	9
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Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	8
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
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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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The z‐Average of Cross‐Linked Polymers	6
Masthead: Macromol. Theory Simul. 4/2024	6
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Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model	6
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer	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
Do Entangled Polymer Chains Reptate?	5
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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
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	5
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization	5
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	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	4
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers	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
Masthead: Macromol. Theory Simul. 5/2023	4
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Measuring the Thermal Conductivity of a Resin During Cure	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
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
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study	3
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	3
Issue Information: Macromol. Theory Simul. 4/2026	3
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation	3
Rheological and Thermal Behavior of Calendering Process of Hybrid Nanofluid: A Magnetohydrodynamic Thin Film Analysis	2
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells	2
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	2
Step‐Growth Polymerized Systems of type “A3 + A1”: A Method to Calculate the Bivariate (Molecular size) × (Square Radius of Gyration) Number Distribution	2
A Comparison of Bead‐Spring and Site‐Binding Models for Weak Polyelectrolytes	2
Theories of the Effects of Copolymer Addition on the Interfacial Tension between Polymer Blend Components: A Review	2
A Method to Accurately Predict Fatigue Life of Carbon Black‐Filled Natural Rubber Components Incorporating Self‐Heating Temperature	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
Nonlinear Polymerization in an HCSTR, the Age Distribution and the Inhomogeneous Distribution of Branch Points	2
Masthead: Macromol. Theory Simul. 3/2023	2
Masthead: Macromol. Theory Simul. 5/2024	2
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling	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
Swelling Behaviors of Natural Rubber/Solvent Systems Based on the Extended Modified Double Lattice Model	2
Masthead: Macromol. Theory Simul. 5/2022	2
Issue Information: Macromol. Theory Simul. 2/2026	2
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	1
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	1
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Coupled Electro‐Thermal and Mechanical Simulation of Radio‐Frequency Welding of ETPU Bead Foams: A Multiphysics Approach and Its Experimental Validation	1
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Masthead: Macromol. Theory Simul. 6/2024	1
Issue Information: Macromol. Theory Simul. 1/2025	1
Predicting Multi‐Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory	1
Experimental Study on Polymer–Polymer Interfacial Thermal Resistance	1
How SWCNT Chirality Governs Gas Transport and Selectivity in Aligned PA–6,6 Membranes: A Molecular Dynamics Study	1

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Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites	1
Masthead: Macromol. Theory Simul. 2/2024	1
Data‐Driven Machine Learning Framework as an In‐Line Melt Flow Index Analyzer in Polyethylene Granulation	1
Formation of Ordered Patterns in Electroresponsive Polymer Ionic Liquid Blends	1
Dimensions of Network Polymers: Universal Relationship for the Ratio between Mean‐Square Radius of Gyration and Graph Diameter	1
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Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms	1
A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding	1
Theory of Elasticity for Short Single‐Chain Macromolecules: Insights Beyond Langevin Function	1
A Versatile Molecular Dynamics Force Field for Modelling Polyhydroxyalkanoate Structure and Barrier Properties	1
Masthead: Macromol. Theory Simul. 4/2023	1
Non‐Isothermal Analysis of the Blade Coating Using Bingham Plastic Fluid with Slip Effects	1
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Numerical Simulation of Mixing Enhancement in a Single Screw Extruder by Different Internal Baffles	1
Redefining Gelation with Polymer Growth Dimensionality: A Monad‐Based Criterion Quantifying Cyclization Effects	1
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	1
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	1
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation	1
Morphological Transitions of Block Copolymer Micelles: Implications for Mesoporous Materials Ordering	1
The Importance of the Knowledge of Errors in the Measurements in the Determination of Copolymer Reactivity Ratios from Composition Data	1
Numerical Simulation and Analysis of CO2 Bubble Deformation in PET Continuous Extrusion Process	1
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	1
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Proposal of Mesh Size Index for Network Polymers Based on Cycle Length Distribution	0
Retrosynthetic and Synthetic Reaction Prediction Model Based on Sequence‐to‐Sequence with Attention for Polymer Designs	0
An Alternative Explanation of the Microscopic Dynamics of Cyclic Polymers	0
Quantitative Structure‐Property Relations for Polyester Materials via Statistical Learning	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
Z‐Average of Cross‐Linked Copolymers and Branched Polycondensates	0
Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows	0
A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation	0
Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations	0
Effect of Hydrolyzed Polyacrylamide on the Emulsion Stability by Multiple Light Scattering and Molecular Dynamics Simulation	0
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	0
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Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
Mechanical Effect Produced by Photo‐Switchable Reactions: Insights from Molecular Simulations	0
Copolymer Randomization by End‐Group Interchain Exchange Reactions	0
Revisiting the Master Curve Relationship for the Dimensions of Network Polymers	0
Reevaluating Analytical Approximations of Fick's Second Law: A Computational Perspective	0
Masthead: Macromol. Theory Simul. 6/2022	0
Effects of Multiple Cycles On the Resistance Distance of a Strand in a Homogeneous Polymer Network	0
Masthead: Macromol. Theory Simul. 1/2024	0
Effect of Highly Crosslinked Domains on the Dimensions of Network Polymers	0
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
Issue Information: Macromol. Theory Simul. 4/2025	0
Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions	0
Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis	0
Aging of Tetrafluoroethylene Propylene (FEPM) Material in High‐Pressure HighTemperature Hydrogen Sulfide Downhole Environment: Theory, Modeling, Experiments, and Material Lifetime Prediction	0
Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer	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
Single‐Step Kinetic Predictions Based on a Constructed Isoconversional State Diagram	0
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	0
Monte Carlo Simulation of Long Hard‐Sphere Polymer Chains in Two to Five Dimensions	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
Entropic Repulsion and Local Order in Doubly Tethered Polymers on a Surface	0
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Processing Properties and Thermal Stability of Poly(vinyl chloride‐co‐vinyl acetate) by Experiments and Molecular Dynamics Simulations	0
Determination of the Kinetic Parameters of Condensed Phase Reactions Using Chebyshev Series Expansion	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
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Extensions to Miller Macosko Theory and Validation by Means of Stockmayer's Equation	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
Front Cover: Macromol. Theory Simul. 2/2025	0
Determination of the Kinetic Parameters of Multistage Condensed Phase Reactions	0
A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS‐CNT	0
Effect of Weight Functions on the Dynamics and Rheology of Dilute Polymer Solutions in Dissipative Particle Dynamics Simulations	0
Predicting the Temperature‐Dependent Storage Modulus of Quartz‐Dispersed Polyethylene Glycol Composites Considering the Interphase Region	0
Bayesian Optimization in Polymer Modeling: From Coarse‐Graining Foundations to Autonomous Inverse Design	0
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Issue Information: Macromol. Theory Simul. 3/2026	0
Master Curve for the Dimensions of Statistical Network Polymers	0
Time–Temperature‐Transformation (TTT) Cure Diagram of an Epoxy–Amine System	0
Degradation of an Amine‐Based Epoxy Resin–Kinetics Analysis and Chemical Behavior	0
Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach	0

Numerical Analysis of the Blade Coating Process Using Non‐Newtonian Nanofluid with Magnetohydrodynamic (MHD) and Slip Effects	0
Comment on Copolymer Randomization by End‐Group Interchain Exchange Reactions	0
Hybrid Stochastic Simulation for Accelerated Modeling of Free Radical and Degenerative Transfer Polymerization	0
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Brownian Dynamics Investigations of the Scattering Function of Ideal and Excluded Volume Ring Polymers in Higher Dimensions	0
Front Cover: Macromol. Theory Simul. 4/2025	0
Masthead: Macromol. Theory Simul. 2/2023	0
A Hybrid Numerical Approach for Convective Heat Transfer and Nonlinear Slip Analysis in the Blade Coating Process	0
Potential of Phenylalanine‐, Tryptophan‐, and Tyrosine‐MOF‐5 Composites for Selective Carbon Dioxide and Methane Adsorption	0
Structure and Dynamics of Ions in a Poly(ethylene oxide) Matrix Near a Graphite Surface	0
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Random Branching and Cross‐linking of Polymer Chains, Analytical Functions for the Bivariate Molecular Weight Distributions	0
An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers	0
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	0
Masthead: Macromol. Theory Simul. 3/2024	0
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Masthead: Macromol. Theory Simul. 1/2023	0
Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile‐Butadiene Rubber Composite: Molecular Dynamics Simulation	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
Assessing Dynamic Viscosity of Polyethylene Glycol (PEG): Sensitivity Analysis and AI‐Based Modeling	0
Issue Information: Macromol. Theory Simul. 2/2025	0
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	0
Mechanical Properties of Polymer Composites Reinforced by 3D Interlocking CNTs—Graphene: A Molecular Dynamics Study	0
Correction of Experimental Thermal Analysis Data and Kinetic Computations Using Isoconversional state Diagrams	0
Effect of Patch Size and Attraction Energy on Polymer Chain Adsorption in Slits Created by Opposing Patch‐Patterned Surfaces	0
Dynamic Modeling of Vinyl Chloride Suspension Polymerization in a Continuous Oscillatory Baffled Reactor	0
Polyimide/Silica Nanocomposites with Enhanced Tensile Strength: Size Effects and Covalently Bonded Interface	0
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo	0
Mesoscopic Simulation of Centrifugal Melt Electrospinning of PPESK	0
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Screw Configuration Analysis Algorithm and Energy Correction Model for Polypropylene Melt Behavior in Twin‐Screw Extrusion	0
A Computational Study of Physical Properties of Nitrile‐Butadiene Rubber via Molecular Dynamics Simulations	0
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	0
Dynamics Responses of Graphene Nanoplatelets‐Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study	0
Numerical Simulation on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study	0
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
On the Effective Lifetime of Reversible Bonds in Transient Networks	0
Numerical Simulation and Process Optimization of Injection‐Molded Silicone Rubber Cable Joints for High‐Voltage Applications	0
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Atomistic MD Simulations of n‐Alkanes in a Phospholipid Bilayer: CHARMM36 versus Slipids	0
Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride	0
Masthead: Macromol. Theory Simul. 6/2023	0
The Logistic Function in Glass Transition Models of Amorphous Polymers: II. A Theoretical Framework for Isothermal Compression Processes	0
Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations	0
Optimizing Solvent Systems for Effective Lutein Solvation: A Molecular Dynamics Approach Using 2‐Methyl Tetrahydrofuran, Deep Eutectic Solvent, Microemulsion, and Hexane	0