Macromolecular Theory and Simulations

Article	Citations
Theory of Y‐ and Comb‐Shaped Polymer Brushes: The Parabolic Potential Framework	24
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	21
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	15
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	14
Simulation on Critical Frequency of Polymer in Electrostrictive Properties	13
Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory	12
Front Cover: Macromol. Theory Simul. 6/2023	12
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	11
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Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State	10
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Dimensions of Crosslinked Polymers without Rings	9
Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis	8
Intramolecular Hydrogen Bonding in DIBMA Model Compounds	7
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	7
Masthead: Macromol. Theory Simul. 6/2021	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
Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation	7
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Ring Homopolymers Prefer Crumpling into Odd‐Length Segments	6
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The z‐Average of Cross‐Linked Polymers	5
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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 Model	5
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite	5
Do Entangled Polymer Chains Reptate?	5
Masthead: Macromol. Theory Simul. 4/2024	5
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer	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	4
Molecular‐Level Insights into the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle by Molecular Dynamics Simulation	4
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	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
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization	4
Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis	4
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System	4
30 Years of Macromolecular Theory and Simulations	4
Linear and Ring Polymer Brushes: A Density Functional Theory Study	3
Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step‐Growth Polymerization: Insight into Recycling of Polyurethanes	3
Masthead: Macromol. Theory Simul. 5/2023	3
Investigation of Self‐Assembly of Symmetric and Asymmetric Peptide Bolaamphiphiles by COSMO‐RS and Atomistic Simulations and Their Interactions with POPC Bilayers	3
Issue Information: Macromol. Theory Simul. 3/2025	3
Modeling the Enthalpy Relaxation Kinetics of Glassy Polystyrene Using Different Fictive Temperatures for Different Properties	3
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst	3
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples	3
Masthead: Macromol. Theory Simul. 1/2022	3
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ$\gamma$ Mie Equation of State	3
Diagnosing Parameter Estimability Problems in Polymerization Models	3
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
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	2
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles	2
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
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains	2
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells	2
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self‐Avoiding Walks Models	2
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study	2
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers	2
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Efficient Computation of Single‐Chain Partition Functions in Field‐Theoretic Simulations of Polymers With Nested Tree‐Like Topologies	2
Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations	2
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation	2
Masthead: Macromol. Theory Simul. 5/2021	2
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes	2
Formation of Ordered Patterns in Electroresponsive Polymer Ionic Liquid Blends	1
Numerical Simulation of Mixing Enhancement in a Single Screw Extruder by Different Internal Baffles	1
Scaling Behavior and Structure–Property Relationships of Multifunctional Ternary‐Hydrogels Based on N‐Alkyl Methacrylate Esters: Property Tunability through Versatile Synthesis	1
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	1
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Issue Information: Macromol. Theory Simul. 1/2025	1
Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes	1

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Swelling Behaviors of Natural Rubber/Solvent Systems Based on the Extended Modified Double Lattice Model	1
Masthead: Macromol. Theory Simul. 2/2024	1
Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study	1
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Diffusing Diffusivityin Dynamics of Unentangled Polymer Melts	1
Masthead: Macromol. Theory Simul. 5/2024	1
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Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	1
Three‐Dimensional Finite Element Modeling of a Viscous Fluid Flowing through an External Gear Pump	1
Step‐Growth Polymerized Systems of type “A3 + A1”: A Method to Calculate the Bivariate (Molecular size) × (Square Radius of Gyration) Number Distribution	1
Non‐Isothermal Analysis of the Blade Coating Using Bingham Plastic Fluid with Slip Effects	1
Theories of the Effects of Copolymer Addition on the Interfacial Tension between Polymer Blend Components: A Review	1
Binary Blends of Diblock Copolymers: An Efficient Route to Complex Spherical Packing Phases	1
Dimensions of Network Polymers: Universal Relationship for the Ratio between Mean‐Square Radius of Gyration and Graph Diameter	1
Masthead: Macromol. Theory Simul. 6/2024	1
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A Comparison of Bead‐Spring and Site‐Binding Models for Weak Polyelectrolytes	1
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	1
A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding	1
Masthead: Macromol. Theory Simul. 3/2022	1
Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites	1
Masthead: Macromol. Theory Simul. 3/2023	1
Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms	1
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	1
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	1
Masthead: Macromol. Theory Simul. 5/2022	1
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	1
Front Cover: Macromol. Theory Simul. 1/2025	1
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	0
Effect of Initiator Structure on Thiol‐Ene Polymerization: A DFT Study	0
Dynamics Responses of Graphene Nanoplatelets‐Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study	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
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Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations	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
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Dynamic Modeling of Vinyl Chloride Suspension Polymerization in a Continuous Oscillatory Baffled Reactor	0
Simple Model for the Spreading of Inks in Bioprinting—Revealing Relevant Scaling Laws—Part I Theory	0
Entropic Repulsion and Local Order in Doubly Tethered Polymers on a Surface	0
Masthead: Macromol. Theory Simul. 4/2022	0
Step‐Growth Polymerized Systems of General Type “AfiBgi”: A Method to Calculate the Bivariate (Molecular Size) × (Path Length) Distribution	0
Quantitative Structure‐Property Relations for Polyester Materials via Statistical Learning	0
Potential of Phenylalanine‐, Tryptophan‐, and Tyrosine‐MOF‐5 Composites for Selective Carbon Dioxide and Methane Adsorption	0
Morphological Transitions of Block Copolymer Micelles: Implications for Mesoporous Materials Ordering	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
Determination of the Kinetic Parameters of Condensed Phase Reactions Using Chebyshev Series Expansion	0
Masthead: Macromol. Theory Simul. 4/2023	0
Masthead: Macromol. Theory Simul. 6/2023	0
Molecular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 2: Numerical Simulation of Chain Activation/Deactivation and Diffusion Effects	0
Assessing Dynamic Viscosity of Polyethylene Glycol (PEG): Sensitivity Analysis and AI‐Based Modeling	0
A Coarse‐Grained Model for cis‐Polyisoprene: Thermal Expansion and Glass Transition Temperature	0
An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers	0
Spatial Dimension Determined Stability of Hierarchical Structures in A(BC)2B Multiblock Copolymers	0
The Influence of Microstructure on Sound Absorption of Polyurethane Foams through Numerical Simulation	0
A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS‐CNT	0
Numerical Simulation on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study	0
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Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	0
Processing Properties and Thermal Stability of Poly(vinyl chloride‐co‐vinyl acetate) by Experiments and Molecular Dynamics Simulations	0
Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer	0
On the Effective Lifetime of Reversible Bonds in Transient Networks	0
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	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
Mesoscopic Simulation of Centrifugal Melt Electrospinning of PPESK	0
Single‐Step Kinetic Predictions Based on a Constructed Isoconversional State Diagram	0
Effect of Hydrolyzed Polyacrylamide on the Emulsion Stability by Multiple Light Scattering and Molecular Dynamics Simulation	0
Toward a Better Understanding of Activation Volume and Dynamic Decoupling of Glass‐Forming Liquids under Compression	0
Effect of Highly Crosslinked Domains on the Dimensions of Network Polymers	0
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Refining Reactivity Ratios in the Copolymerization of Styrene and Methyl Methacrylate by EasySpin/MATLAB Simulations and Electron Paramagnetic Resonance Spectroscopy	0
Heat Transfer Analysis of the Blade Coating Process Using Oldroyd 4‐Constant Nanofluid Model With Non‐Linear Slip and Magnetohydrodynamics (MHD) Effects	0
Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations	0
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Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows	0

Lignin‐Based Multilamellar Aggregates for Removing Ofloxacin Antibiotic: A Dissipative Particle Dynamics Simulation Study	0
A Comparative Assessment of Human Serum Proteins Interactions with Hemodialysis Clinical Membranes using Molecular Dynamics Simulation	0
Z‐Average of Cross‐Linked Copolymers and Branched Polycondensates	0
Copolymer Randomization by End‐Group Interchain Exchange Reactions	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
The Importance of the Knowledge of Errors in the Measurements in the Determination of Copolymer Reactivity Ratios from Composition Data	0
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
Front Cover: Macromol. Theory Simul. 2/2025	0
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Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride	0
Thiol‐Ene Polymerization of Natural Monomers: A DFT Study	0
A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation	0
Optimizing Solvent Systems for Effective Lutein Solvation: A Molecular Dynamics Approach Using 2‐Methyl Tetrahydrofuran, Deep Eutectic Solvent, Microemulsion, and Hexane	0
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo	0
Percolation in Polydisperse Polymer Systems: A Computer Simulation Study	0
Masthead: Macromol. Theory Simul. 2/2023	0
Molecular Dynamics Simulation for Selecting Proportion of G2/CIIR Composite with Optimal Damping Properties	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
Model Simulation of Creep and Thermal Ratcheting of Engineering Polymers	0
Masthead: Macromol. Theory Simul. 1/2023	0
Atomistic MD Simulations of n‐Alkanes in a Phospholipid Bilayer: CHARMM36 versus Slipids	0
Comment on Copolymer Randomization by End‐Group Interchain Exchange Reactions	0
Polyimide/Silica Nanocomposites with Enhanced Tensile Strength: Size Effects and Covalently Bonded Interface	0
Simulation of Polymer Melt Injection Molding Filling Flow Based on an Improved SPH Method with Modified Low‐Dissipation Riemann Solver	0
Front Cover: Macromol. Theory Simul. 4/2025	0
An Alternative Explanation of the Microscopic Dynamics of Cyclic Polymers	0
Correction of Experimental Thermal Analysis Data and Kinetic Computations Using Isoconversional state Diagrams	0
Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
Retrosynthetic and Synthetic Reaction Prediction Model Based on Sequence‐to‐Sequence with Attention for Polymer Designs	0
Masthead: Macromol. Theory Simul. 6/2022	0
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A Model to Predict the Flow Rate in Single Conical Screw Extruder	0
Monte Carlo Simulation of Long Hard‐Sphere Polymer Chains in Two to Five Dimensions	0
Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach	0
Mechanical Effect Produced by Photo‐Switchable Reactions: Insights from Molecular Simulations	0
Stochastic Resonance of a Confined Flexible Polymer	0
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Time–Temperature‐Transformation (TTT) Cure Diagram of an Epoxy–Amine System	0
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Structure and Dynamics of Ions in a Poly(ethylene oxide) Matrix Near a Graphite Surface	0
Numerical Simulation and Analysis of CO2 Bubble Deformation in PET Continuous Extrusion Process	0
Masthead: Macromol. Theory Simul. 3/2024	0
Numerical Analysis of the Blade Coating Process Using Non‐Newtonian Nanofluid with Magnetohydrodynamic (MHD) and Slip Effects	0
Experimental Study on Polymer–Polymer Interfacial Thermal Resistance	0
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	0
Modeling and Numerical Studies of Three‐Dimensional Conically Shaped Microwells Using Non‐Uniform Photolithography	0
Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions	0
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Predicting Multi‐Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory	0
Masthead: Macromol. Theory Simul. 2/2022	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis	0
Master Curve for the Dimensions of Statistical Network Polymers	0
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	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
Issue Information: Macromol. Theory Simul. 4/2025	0
Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices	0
Dimensions of Network Polymers	0
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
Reevaluating Analytical Approximations of Fick's Second Law: A Computational Perspective	0