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	23
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	12
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
	10
	10
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State	9
Dimensions of Crosslinked Polymers without Rings	8
Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis	7
Masthead: Macromol. Theory Simul. 6/2021	7
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	7
Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation	6
Intramolecular Hydrogen Bonding in DIBMA Model Compounds	6
Ring Homopolymers Prefer Crumpling into Odd‐Length Segments	6
Kelvin's Tetrakaidecahedron as a Wigner–Seitz Cell Found in Spherically Microphase‐Separated BCC Lattice from AB Diblock Copolymer by Monte Carlo Simulation	6
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
	5
	5
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer	5
	5

Masthead: Macromol. Theory Simul. 4/2024	5
The z‐Average of Cross‐Linked Polymers	5
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite	4
Front Cover: Macromol. Theory Simul. 4/2024	4
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	4
	4
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	4
Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis	4
Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture	4
Do Entangled Polymer Chains Reptate?	4
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization	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
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
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
30 Years of Macromolecular Theory and Simulations	3
Issue Information: Macromol. Theory Simul. 3/2025	3
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples	3
Linear and Ring Polymer Brushes: A Density Functional Theory Study	3
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System	3
Masthead: Macromol. Theory Simul. 1/2022	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
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ$\gamma$ Mie Equation of State	3
Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step‐Growth Polymerization: Insight into Recycling of Polyurethanes	3
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling	2
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers	2
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	2
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self‐Avoiding Walks Models	2
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains	2
	2
	2
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles	2
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes	2
Efficient Computation of Single‐Chain Partition Functions in Field‐Theoretic Simulations of Polymers With Nested Tree‐Like Topologies	2
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
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study	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
Masthead: Macromol. Theory Simul. 5/2021	2
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
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells	2
	1
Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms	1
Diffusing Diffusivityin Dynamics of Unentangled Polymer Melts	1
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	1
Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study	1

Theories of the Effects of Copolymer Addition on the Interfacial Tension between Polymer Blend Components: A Review	1
Masthead: Macromol. Theory Simul. 2/2024	1
Masthead: Macromol. Theory Simul. 5/2022	1
	1
A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding	1
Issue Information: Macromol. Theory Simul. 1/2025	1
	1
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	1
Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes	1
Masthead: Macromol. Theory Simul. 6/2024	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. 5/2024	1
Swelling Behaviors of Natural Rubber/Solvent Systems Based on the Extended Modified Double Lattice Model	1
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	1
Numerical Simulation of Mixing Enhancement in a Single Screw Extruder by Different Internal Baffles	1
Three‐Dimensional Finite Element Modeling of a Viscous Fluid Flowing through an External Gear Pump	1
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	1
Non‐Isothermal Analysis of the Blade Coating Using Bingham Plastic Fluid with Slip Effects	1
Binary Blends of Diblock Copolymers: An Efficient Route to Complex Spherical Packing Phases	1
Formation of Ordered Patterns in Electroresponsive Polymer Ionic Liquid Blends	1
Scaling Behavior and Structure–Property Relationships of Multifunctional Ternary‐Hydrogels Based on N‐Alkyl Methacrylate Esters: Property Tunability through Versatile Synthesis	1
	1
Masthead: Macromol. Theory Simul. 3/2022	1
Step‐Growth Polymerized Systems of type “A3 + A1”: A Method to Calculate the Bivariate (Molecular size) × (Square Radius of Gyration) Number Distribution	1
Dimensions of Network Polymers: Universal Relationship for the Ratio between Mean‐Square Radius of Gyration and Graph Diameter	1
A Versatile Molecular Dynamics Force Field for Modelling Polyhydroxyalkanoate Structure and Barrier Properties	1
A Comparison of Bead‐Spring and Site‐Binding Models for Weak Polyelectrolytes	1
Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites	1
	1
Time–Temperature‐Transformation (TTT) Cure Diagram of an Epoxy–Amine System	0
Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations	0
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	0
Mesoscopic Simulation of Centrifugal Melt Electrospinning of PPESK	0
Step‐Growth Polymerized Systems of General Type “AfiBgi”: A Method to Calculate the Bivariate (Molecular Size) × (Path Length) Distribution	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
Hybrid Conjugated Nanostructures of Polythiophene and Carbon Allotropes: Simulation‐Based Probing of Structural and Electronic Interplay	0
Dynamics Responses of Graphene Nanoplatelets‐Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study	0
Experimental Study on Polymer–Polymer Interfacial Thermal Resistance	0
	0
Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
Masthead: Macromol. Theory Simul. 2/2022	0
	0
Heat Transfer Analysis of the Blade Coating Process Using Oldroyd 4‐Constant Nanofluid Model With Non‐Linear Slip and Magnetohydrodynamics (MHD) Effects	0
Lignin‐Based Multilamellar Aggregates for Removing Ofloxacin Antibiotic: A Dissipative Particle Dynamics Simulation Study	0
Master Curve for the Dimensions of Statistical Network Polymers	0
Simple Model for the Spreading of Inks in Bioprinting—Revealing Relevant Scaling Laws—Part I Theory	0
Masthead: Macromol. Theory Simul. 3/2024	0
	0
Quantitative Structure‐Property Relations for Polyester Materials via Statistical Learning	0
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
Optimizing Solvent Systems for Effective Lutein Solvation: A Molecular Dynamics Approach Using 2‐Methyl Tetrahydrofuran, Deep Eutectic Solvent, Microemulsion, and Hexane	0
Spatial Dimension Determined Stability of Hierarchical Structures in A(BC)2B Multiblock Copolymers	0
Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions	0
Percolation in Polydisperse Polymer Systems: A Computer Simulation Study	0
Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices	0
A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS‐CNT	0
A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation	0
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	0
	0
Reevaluating Analytical Approximations of Fick's Second Law: A Computational Perspective	0
Effect of Initiator Structure on Thiol‐Ene Polymerization: A DFT Study	0
Assessing Dynamic Viscosity of Polyethylene Glycol (PEG): Sensitivity Analysis and AI‐Based Modeling	0
Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride	0
Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer	0
Effect of Highly Crosslinked Domains on the Dimensions of Network Polymers	0
Front Cover: Macromol. Theory Simul. 2/2025	0
Random Branching and Cross‐linking of Polymer Chains, Analytical Functions for the Bivariate Molecular Weight Distributions	0
Determination of the Kinetic Parameters of Condensed Phase Reactions Using Chebyshev Series Expansion	0
Numerical Simulation and Analysis of CO2 Bubble Deformation in PET Continuous Extrusion Process	0
Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis	0
Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach	0
A Comparative Assessment of Human Serum Proteins Interactions with Hemodialysis Clinical Membranes using Molecular Dynamics Simulation	0
Correction of Experimental Thermal Analysis Data and Kinetic Computations Using Isoconversional state Diagrams	0
	0
Modeling and Numerical Studies of Three‐Dimensional Conically Shaped Microwells Using Non‐Uniform Photolithography	0
Masthead: Macromol. Theory Simul. 4/2023	0
	0
Stochastic Resonance of a Confined Flexible Polymer	0
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	0

Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile‐Butadiene Rubber Composite: Molecular Dynamics Simulation	0
Mechanical Effect Produced by Photo‐Switchable Reactions: Insights from Molecular Simulations	0
Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows	0
Numerical Simulation on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study	0
	0
A Coarse‐Grained Model for cis‐Polyisoprene: Thermal Expansion and Glass Transition Temperature	0
Z‐Average of Cross‐Linked Copolymers and Branched Polycondensates	0
Monte Carlo Simulation of Long Hard‐Sphere Polymer Chains in Two to Five Dimensions	0
Copolymer Randomization by End‐Group Interchain Exchange Reactions	0
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	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
Dynamic Modeling of Vinyl Chloride Suspension Polymerization in a Continuous Oscillatory Baffled Reactor	0
Morphological Transitions of Block Copolymer Micelles: Implications for Mesoporous Materials Ordering	0
Processing Properties and Thermal Stability of Poly(vinyl chloride‐co‐vinyl acetate) by Experiments and Molecular Dynamics Simulations	0
On the Effective Lifetime of Reversible Bonds in Transient Networks	0
Masthead: Macromol. Theory Simul. 2/2023	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
Masthead: Macromol. Theory Simul. 1/2024	0
The Logistic Function in Glass Transition Models of Amorphous Polymers: II. A Theoretical Framework for Isothermal Compression Processes	0
Extensions to Miller Macosko Theory and Validation by Means of Stockmayer's Equation	0
Retrosynthetic and Synthetic Reaction Prediction Model Based on Sequence‐to‐Sequence with Attention for Polymer Designs	0
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
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
Dimensions of Network Polymers	0
Issue Information: Macromol. Theory Simul. 2/2025	0
Clarifying the Effect of Drafting Conditions on Structure and Properties of Polyimide Fibers at Molecular Dynamic Level	0
An Alternative Explanation of the Microscopic Dynamics of Cyclic Polymers	0
Predicting Multi‐Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory	0
Potential of Phenylalanine‐, Tryptophan‐, and Tyrosine‐MOF‐5 Composites for Selective Carbon Dioxide and Methane Adsorption	0
Masthead: Macromol. Theory Simul. 6/2022	0
The Importance of the Knowledge of Errors in the Measurements in the Determination of Copolymer Reactivity Ratios from Composition Data	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
	0
Thiol‐Ene Polymerization of Natural Monomers: A DFT Study	0
	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
Masthead: Macromol. Theory Simul. 4/2022	0
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo	0
Refining Reactivity Ratios in the Copolymerization of Styrene and Methyl Methacrylate by EasySpin/MATLAB Simulations and Electron Paramagnetic Resonance Spectroscopy	0
Entropic Repulsion and Local Order in Doubly Tethered Polymers on a Surface	0
A Model to Predict the Flow Rate in Single Conical Screw Extruder	0
Molecular Dynamics Simulation for Selecting Proportion of G2/CIIR Composite with Optimal Damping Properties	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
	0
Masthead: Macromol. Theory Simul. 6/2023	0
The Influence of Microstructure on Sound Absorption of Polyurethane Foams through Numerical Simulation	0
	0
An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers	0
Masthead: Macromol. Theory Simul. 1/2023	0
Comment on Copolymer Randomization by End‐Group Interchain Exchange Reactions	0
Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
Front Cover: Macromol. Theory Simul. 4/2025	0
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	0
Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations	0
Numerical Analysis of the Blade Coating Process Using Non‐Newtonian Nanofluid with Magnetohydrodynamic (MHD) and Slip Effects	0
Polyimide/Silica Nanocomposites with Enhanced Tensile Strength: Size Effects and Covalently Bonded Interface	0
Model Simulation of Creep and Thermal Ratcheting of Engineering Polymers	0
Issue Information: Macromol. Theory Simul. 4/2025	0