Macromolecular Theory and Simulations

Article	Citations
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	25
Issue Information: Macromol. Theory Simul. 6/2025	18
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	18
Simulation on Critical Frequency of Polymer in Electrostrictive Properties	15
Front Cover: Macromol. Theory Simul. 6/2023	11
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	11
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	11
Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory	10
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Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	10
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	7
Intramolecular Hydrogen Bonding in DIBMA Model Compounds	7
Issue Information: Macromol. Theory Simul. 5/2025	7
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Dimensions of Crosslinked Polymers without Rings	7
Ring Homopolymers Prefer Crumpling into Odd‐Length Segments	7
Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis	7
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State	7
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation	7
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Masthead: Macromol. Theory Simul. 4/2024	6
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Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model	5
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer	5
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite	5

Do Entangled Polymer Chains Reptate?	5
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	5
Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis	5
The z‐Average of Cross‐Linked Polymers	5
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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	4
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System	4
Front Cover: Macromol. Theory Simul. 4/2024	4
Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture	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
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Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	4
Issue Information: Macromol. Theory Simul. 3/2025	4
Masthead: Macromol. Theory Simul. 1/2022	3
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 Topologies	3
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers	3
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles	3
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes	3
Fluid to Solid Transition in Colloidal Suspensions of Thermo Responsive Core–Shell Soft Particles Interacting through Multi‐Hertzian Pair‐Potential: A Monte Carlo Study	3
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells	3
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst	3
Masthead: Macromol. Theory Simul. 5/2023	3
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Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study	3
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation	2
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	2
Front Cover: Macromol. Theory Simul. 1/2025	2
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	2
A Method to Accurately Predict Fatigue Life of Carbon Black‐Filled Natural Rubber Components Incorporating Self‐Heating Temperature	2
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self‐Avoiding Walks Models	2
Rheological and Thermal Behavior of Calendering Process of Hybrid Nanofluid: A Magnetohydrodynamic Thin Film Analysis	2
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	2
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling	2
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains	2
A Comparison of Bead‐Spring and Site‐Binding Models for Weak Polyelectrolytes	2
Numerical Simulation of Mixing Enhancement in a Single Screw Extruder by Different Internal Baffles	1
Formation of Ordered Patterns in Electroresponsive Polymer Ionic Liquid Blends	1
Masthead: Macromol. Theory Simul. 3/2022	1
Masthead: Macromol. Theory Simul. 5/2022	1
Step‐Growth Polymerized Systems of type “A3 + A1”: A Method to Calculate the Bivariate (Molecular size) × (Square Radius of Gyration) Number Distribution	1
Masthead: Macromol. Theory Simul. 3/2023	1
Coupled Electro‐Thermal and Mechanical Simulation of Radio‐Frequency Welding of ETPU Bead Foams: A Multiphysics Approach and Its Experimental Validation	1
Masthead: Macromol. Theory Simul. 2/2024	1
Masthead: Macromol. Theory Simul. 4/2023	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
Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms	1
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Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes	1
Dimensions of Network Polymers: Universal Relationship for the Ratio between Mean‐Square Radius of Gyration and Graph Diameter	1
Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study	1
Swelling Behaviors of Natural Rubber/Solvent Systems Based on the Extended Modified Double Lattice Model	1
Nonlinear Polymerization in an HCSTR, the Age Distribution and the Inhomogeneous Distribution of Branch Points	1
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	1
Experimental Study on Polymer–Polymer Interfacial Thermal Resistance	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
Issue Information: Macromol. Theory Simul. 1/2025	1
Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites	1
Masthead: Macromol. Theory Simul. 6/2024	1
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	1
Masthead: Macromol. Theory Simul. 5/2024	1
Theories of the Effects of Copolymer Addition on the Interfacial Tension between Polymer Blend Components: A Review	1
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	1
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	1
A Comparative Assessment of Human Serum Proteins Interactions with Hemodialysis Clinical Membranes using Molecular Dynamics Simulation	1
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Step‐Growth Polymerized Systems of General Type “AfiBgi”: A Method to Calculate the Bivariate (Molecular Size) × (Path Length) Distribution	1
Non‐Isothermal Analysis of the Blade Coating Using Bingham Plastic Fluid with Slip Effects	1
A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding	1
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A Model to Predict the Flow Rate in Single Conical Screw Extruder	0
An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers	0
Correction of Experimental Thermal Analysis Data and Kinetic Computations Using Isoconversional state Diagrams	0
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Percolation in Polydisperse Polymer Systems: A Computer Simulation Study	0
Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations	0
Reevaluating Analytical Approximations of Fick's Second Law: A Computational Perspective	0
A Versatile Molecular Dynamics Force Field for Modelling Polyhydroxyalkanoate Structure and Barrier Properties	0
Processing Properties and Thermal Stability of Poly(vinyl chloride‐co‐vinyl acetate) by Experiments and Molecular Dynamics Simulations	0
A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation	0
Aging of Tetrafluoroethylene Propylene (FEPM) Material in High‐Pressure HighTemperature Hydrogen Sulfide Downhole Environment: Theory, Modeling, Experiments, and Material Lifetime Prediction	0
A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS‐CNT	0
Quantitative Structure‐Property Relations for Polyester Materials via Statistical Learning	0
A Coarse‐Grained Model for cis‐Polyisoprene: Thermal Expansion and Glass Transition Temperature	0
Numerical Analysis of the Blade Coating Process Using Non‐Newtonian Nanofluid with Magnetohydrodynamic (MHD) and Slip Effects	0
Numerical Simulation on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study	0
Revisiting the Master Curve Relationship for the Dimensions of Network Polymers	0
Brownian Dynamics Investigations of the Scattering Function of Ideal and Excluded Volume Ring Polymers in Higher Dimensions	0
Modeling and Numerical Studies of Three‐Dimensional Conically Shaped Microwells Using Non‐Uniform Photolithography	0
Effect of Highly Crosslinked Domains on the Dimensions of Network Polymers	0
Potential of Phenylalanine‐, Tryptophan‐, and Tyrosine‐MOF‐5 Composites for Selective Carbon Dioxide and Methane Adsorption	0
Master Curve for the Dimensions of Statistical Network Polymers	0
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Masthead: Macromol. Theory Simul. 6/2023	0
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Molecular Dynamics Simulation for Selecting Proportion of G2/CIIR Composite with Optimal Damping Properties	0
Masthead: Macromol. Theory Simul. 6/2022	0
Determination of the Kinetic Parameters of Multistage Condensed Phase Reactions	0
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On the Effective Lifetime of Reversible Bonds in Transient Networks	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
Z‐Average of Cross‐Linked Copolymers and Branched Polycondensates	0
Lignin‐Based Multilamellar Aggregates for Removing Ofloxacin Antibiotic: A Dissipative Particle Dynamics Simulation Study	0
Structure and Dynamics of Ions in a Poly(ethylene oxide) Matrix Near a Graphite Surface	0
Optimizing Solvent Systems for Effective Lutein Solvation: A Molecular Dynamics Approach Using 2‐Methyl Tetrahydrofuran, Deep Eutectic Solvent, Microemulsion, and Hexane	0
Heat Transfer Analysis of the Blade Coating Process Using Oldroyd 4‐Constant Nanofluid Model With Non‐Linear Slip and Magnetohydrodynamics (MHD) Effects	0
Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows	0
Monte Carlo Simulation of Long Hard‐Sphere Polymer Chains in Two to Five Dimensions	0
Dynamics Responses of Graphene Nanoplatelets‐Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study	0
Masthead: Macromol. Theory Simul. 1/2023	0
Retrosynthetic and Synthetic Reaction Prediction Model Based on Sequence‐to‐Sequence with Attention for Polymer Designs	0
Issue Information: Macromol. Theory Simul. 2/2025	0
Effect of Patch Size and Attraction Energy on Polymer Chain Adsorption in Slits Created by Opposing Patch‐Patterned Surfaces	0
Masthead: Macromol. Theory Simul. 2/2022	0
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	0
Predicting Multi‐Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory	0
Single‐Step Kinetic Predictions Based on a Constructed Isoconversional State Diagram	0
Extensions to Miller Macosko Theory and Validation by Means of Stockmayer's Equation	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
Copolymer Randomization by End‐Group Interchain Exchange Reactions	0
Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer	0
Spatial Dimension Determined Stability of Hierarchical Structures in A(BC)2B Multiblock Copolymers	0
Mesoscopic Simulation of Centrifugal Melt Electrospinning of PPESK	0
Atomistic MD Simulations of n‐Alkanes in a Phospholipid Bilayer: CHARMM36 versus Slipids	0

Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo	0
Polyimide/Silica Nanocomposites with Enhanced Tensile Strength: Size Effects and Covalently Bonded Interface	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
Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
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Time–Temperature‐Transformation (TTT) Cure Diagram of an Epoxy–Amine System	0
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Random Branching and Cross‐linking of Polymer Chains, Analytical Functions for the Bivariate Molecular Weight Distributions	0
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	0
Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis	0
Entropic Repulsion and Local Order in Doubly Tethered Polymers on a Surface	0
Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
Front Cover: Macromol. Theory Simul. 4/2025	0
Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile‐Butadiene Rubber Composite: Molecular Dynamics Simulation	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
Stochastic Resonance of a Confined Flexible Polymer	0
Front Cover: Macromol. Theory Simul. 2/2025	0
Hybrid Stochastic Simulation for Accelerated Modeling of Free Radical and Degenerative Transfer Polymerization	0
Bayesian Optimization in Polymer Modeling: From Coarse‐Graining Foundations to Autonomous Inverse Design	0
Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions	0
Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach	0
Dynamic Modeling of Vinyl Chloride Suspension Polymerization in a Continuous Oscillatory Baffled Reactor	0
Clarifying the Effect of Drafting Conditions on Structure and Properties of Polyimide Fibers at Molecular Dynamic Level	0
Masthead: Macromol. Theory Simul. 1/2024	0
Effect of Weight Functions on the Dynamics and Rheology of Dilute Polymer Solutions in Dissipative Particle Dynamics Simulations	0
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	0
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	0
Masthead: Macromol. Theory Simul. 3/2024	0
Hybrid Conjugated Nanostructures of Polythiophene and Carbon Allotropes: Simulation‐Based Probing of Structural and Electronic Interplay	0
Assessing Dynamic Viscosity of Polyethylene Glycol (PEG): Sensitivity Analysis and AI‐Based Modeling	0
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Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
The Logistic Function in Glass Transition Models of Amorphous Polymers: II. A Theoretical Framework for Isothermal Compression Processes	0
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Effects of Multiple Cycles On the Resistance Distance of a Strand in a Homogeneous Polymer Network	0
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Issue Information: Macromol. Theory Simul. 4/2025	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
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	0
Thiol‐Ene Polymerization of Natural Monomers: A DFT Study	0
Dimensions of Network Polymers	0
A Hybrid Numerical Approach for Convective Heat Transfer and Nonlinear Slip Analysis in the Blade Coating Process	0
Effect of Hydrolyzed Polyacrylamide on the Emulsion Stability by Multiple Light Scattering and Molecular Dynamics Simulation	0
Comment on Copolymer Randomization by End‐Group Interchain Exchange Reactions	0
An Alternative Explanation of the Microscopic Dynamics of Cyclic Polymers	0
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Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices	0
A Computational Study of Physical Properties of Nitrile‐Butadiene Rubber via Molecular Dynamics Simulations	0
Mechanical Effect Produced by Photo‐Switchable Reactions: Insights from Molecular Simulations	0
Masthead: Macromol. Theory Simul. 4/2022	0
Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride	0
Masthead: Macromol. Theory Simul. 2/2023	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
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Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations	0
Determination of the Kinetic Parameters of Condensed Phase Reactions Using Chebyshev Series Expansion	0