Macromolecular Theory and Simulations

Article	Citations
Diagnosing Parameter Estimability Problems in Polymerization Models	22
Master Curve for the Dimensions of Statistical Network Polymers	20
Modeling and Numerical Studies of Three‐Dimensional Conically Shaped Microwells Using Non‐Uniform Photolithography	17
Thiol‐Ene Polymerization of Natural Monomers: A DFT Study	15
Molecular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 2: Numerical Simulation of Chain Activation/Deactivation and Diffusion Effects	14
Spatial Dimension Determined Stability of Hierarchical Structures in A(BC)2B Multiblock Copolymers	14
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	11
Theory of Y‐ and Comb‐Shaped Polymer Brushes: The Parabolic Potential Framework	11
Masthead: Macromol. Theory Simul. 5/2021	10
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Masthead: Macromol. Theory Simul. 2/2022	9
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	8
Binary Blends of Diblock Copolymers: An Efficient Route to Complex Spherical Packing Phases	8
Ligand‐Mediated Interaction of Nanoparticles with Lipid Membranes	8
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Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles	8
Masthead: Macromol. Theory Simul. 2/2024	8
Front Cover: Macromol. Theory Simul. 4/2021	8
Quantitative Structure‐Property Relations for Polyester Materials via Statistical Learning	7
Copolymer Randomization by End‐Group Interchain Exchange Reactions	7
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?	7
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo	7
Effect of In‐Plane Electric Field on the Microphase Separation in Thin Films of a Symmetric ABA Triblock Copolymer	6
The z‐Average of Cross‐Linked Polymers	6
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite	5

Molecular Dynamics Simulation for Selecting Proportion of G2/CIIR Composite with Optimal Damping Properties	5
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers	5
Do Entangled Polymer Chains Reptate?	5
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	5
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	5
Numerical Modeling and Simulation of the Nonisothermal Double Quench Phase Separation Process for the Production of Polymeric Membranes Using Polystyrene‐Cyclohexanol Polymer Solution	5
Simulation of Polymer Melt Injection Molding Filling Flow Based on an Improved SPH Method with Modified Low‐Dissipation Riemann Solver	5
Investigation of Self‐Assembly of Symmetric and Asymmetric Peptide Bolaamphiphiles by COSMO‐RS and Atomistic Simulations and Their Interactions with POPC Bilayers	5
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	5
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Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	4
Molcular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 1: Fundamental Distribution for Length Dependent Propagation Constant and Segments	4
Numerical Simulation on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study	4
Three‐Dimensional Finite Element Modeling of a Viscous Fluid Flowing through an External Gear Pump	4
Comment on Copolymer Randomization by End‐Group Interchain Exchange Reactions	4
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	4
The Influence of Length‐Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation	4
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Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model	4
Quantified Phase Diagram of PCL/PDO Using the Cole–Cole Plot Analysis	4
Model Simulation of Creep and Thermal Ratcheting of Engineering Polymers	4
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study	3
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On the Effective Lifetime of Reversible Bonds in Transient Networks	3
Improvement of the Mathematical Model for Quality Assurance in the Determination of Kinetic Parameters of Thermal Degradation of Polypropylene Through Thermogravimetric Analysis	3
Potential of Mean Force of Short‐Chain Surface Adsorption using Non‐Uniform Sampling Windows for Optimal Computational Efficiency	3
The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes	3
Front Cover: Macromol. Theory Simul. 6/2023	3
Conformational Effects of Mutations and Spherical Confinement in Small Peptides through Hybrid Multi‐Population Genetic Algorithms	2
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Masthead: Macromol. Theory Simul. 2/2023	2
Simulation on Critical Frequency of Polymer in Electrostrictive Properties	2
A Study on How Conformation Entropy of Attached Macromolecules Drives Polymeric Collapse and Protein Folding	2
	2
Masthead: Macromol. Theory Simul. 1/2024	2
Microscopic Carriers of Plasticity in Glassy Polystyrene	2
Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	2
A Theoretical Investigation of the Electrical and Dielectric Properties of PDMS‐CNT	2
Dissipative Particle Dynamics Study on the Phase Region of Spatial Gradient Materials Produced by Photoinduced Isomerization	2
Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites	2
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling	2
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells	2
Masthead: Macromol. Theory Simul. 3/2021	2
Issue Information: Macromol. Theory Simul. 1/2025	2
Compositional Distribution of Binary Living Copolymers and Their End Sequences	2
Front Cover: Macromol. Theory Simul. 4/2024	2
Translating Simulated Chain Length and Molar Mass Distributions in Chain‐Growth Polymerization for Experimental Comparison and Mechanistic Insight	1
Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran	1
Modeling Local Oscillatory Shear Dynamics of Functionalized Polymer Grafted Nanoparticles	1

Effect of Initiator Structure on Thiol‐Ene Polymerization: A DFT Study	1
Comparison of Linear and Ring Polymers Partitioning into Pores Using Random Walks and Self‐Avoiding Walks Models	1
Controllable Power‐Law Distribution in Free‐Radical Vinyl/Divinyl Copolymerization by Using a Continuous Stirred Tank Reactor	1
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Modeling of Roll Coating Phenomena of Magnetohydrodynamic Hybrid Nanomaterial Polymer Under Lubrication Theory	1
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples	1
New Leadership, New Layout	1
Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions	1
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System	1
Step‐Growth Polymerized Systems of General Type “AfiBgi”: A Method to Calculate the Bivariate (Molecular Size) × (Path Length) Distribution	1
Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations	1
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Molecular Dynamics Simulation for Separation Performance of PDMS/Fluorosilane Membrane with Different Mass Ratios in Acetone–Water Mixture	1
Non‐Isothermal Analysis of the Blade Coating Using Bingham Plastic Fluid with Slip Effects	1
Molecular‐Level Insights into the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle by Molecular Dynamics Simulation	1
Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices	1
Toward a Better Understanding of Activation Volume and Dynamic Decoupling of Glass‐Forming Liquids under Compression	1
Masthead: Macromol. Theory Simul. 4/2023	1
Self‐Assembly of Nonfrustrated ABCBA Linear Pentablock Terpolymers	1
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	1
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	1
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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	0
Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations	0
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB1CB2D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	0
Diffusing Diffusivityin Dynamics of Unentangled Polymer Melts	0
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State	0
Structure and Dynamics of Ions in a Poly(ethylene oxide) Matrix Near a Graphite Surface	0
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Heat Transfer Analysis of the Blade Coating Process Using Oldroyd 4‐Constant Nanofluid Model With Non‐Linear Slip and Magnetohydrodynamics (MHD) Effects	0
Masthead: Macromol. Theory Simul. 6/2023	0
The Importance of the Knowledge of Errors in the Measurements in the Determination of Copolymer Reactivity Ratios from Composition Data	0
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Clarifying the Effect of Drafting Conditions on Structure and Properties of Polyimide Fibers at Molecular Dynamic Level	0
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ$\gamma$ Mie Equation of State	0
A Comparative Assessment of Human Serum Proteins Interactions with Hemodialysis Clinical Membranes using Molecular Dynamics Simulation	0
Masthead: Macromol. Theory Simul. 4/2022	0
Effect of Hydrolyzed Polyacrylamide on the Emulsion Stability by Multiple Light Scattering and Molecular Dynamics Simulation	0
Step‐Growth Polymerized Systems of type “A3 + A1”: A Method to Calculate the Bivariate (Molecular size) × (Square Radius of Gyration) Number Distribution	0
Processing Properties and Thermal Stability of Poly(vinyl chloride‐co‐vinyl acetate) by Experiments and Molecular Dynamics Simulations	0
Reevaluating Analytical Approximations of Fick's Second Law: A Computational Perspective	0
Secondary Structure Formation in Hybrid Synthetic/Peptide Polymers: Insights from Molecular Dynamics Simulations	0
Effect of Highly Crosslinked Domains on the Dimensions of Network Polymers	0
Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study	0
NNI‐SMOTE‐XGBoost: A Novel Small Sample Analysis Method for Properties Prediction of Polymer Materials	0
Numerical Analysis of the Blade Coating Process Using Non‐Newtonian Nanofluid with Magnetohydrodynamic (MHD) and Slip Effects	0
Stochastic Resonance of a Confined Flexible Polymer	0
Masthead: Macromol. Theory Simul. 5/2023	0
Masthead: Macromol. Theory Simul. 1/2023	0
Dynamics Responses of Graphene Nanoplatelets‐Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study	0
Mesoscopic Simulation of Centrifugal Melt Electrospinning of PPESK	0
Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis	0
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Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
Masthead: Macromol. Theory Simul. 6/2021	0
A Coarse‐Grained Model for cis‐Polyisoprene: Thermal Expansion and Glass Transition Temperature	0
Masthead: Macromol. Theory Simul. 4/2021	0
Masthead: Macromol. Theory Simul. 3/2022	0
Ring Homopolymers Prefer Crumpling into Odd‐Length Segments	0
Monte Carlo Simulation of Long Hard‐Sphere Polymer Chains in Two to Five Dimensions	0
Effectiveness of DPD Simulations to Predict the Dynamics of Polymer Chains in Solutions at Equilibrium and Steady Shear Flows	0
Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile‐Butadiene Rubber Composite: Molecular Dynamics Simulation	0
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Issue Information: Macromol. Theory Simul. 2/2025	0
Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation	0
Distributions	0
Retrosynthetic and Synthetic Reaction Prediction Model Based on Sequence‐to‐Sequence with Attention for Polymer Designs	0
Binary Blends of Diblock Copolymers: An Effective Route to Novel Bicontinuous Phases	0
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Improving Mixing by Changing Topology Through Intermeshed Perturbation Rings in A Co‐Rotating Non‐Twin Screw Channel	0
Influence of Specific Structure on the Dielectric and Thermal Performance of Bulk Polymers: Atomistic Molecular Dynamics Simulations of XNBR	0
Scaling Behavior and Structure–Property Relationships of Multifunctional Ternary‐Hydrogels Based on N‐Alkyl Methacrylate Esters: Property Tunability through Versatile Synthesis	0
Atomistic MD Simulations of n‐Alkanes in a Phospholipid Bilayer: CHARMM36 versus Slipids	0
Exploiting (Multicomponent) Semibatch and Jacket Temperature Procedures to Safely Tune Molecular Properties for Solution Free Radical Polymerization of n‐Butyl Acrylate	0
Dynamic Modeling of Vinyl Chloride Suspension Polymerization in a Continuous Oscillatory Baffled Reactor	0
Random Branching and Cross‐linking of Polymer Chains, Analytical Functions for the Bivariate Molecular Weight Distributions	0
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An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers	0
Masthead: Macromol. Theory Simul. 6/2022	0
Time–Temperature‐Transformation (TTT) Cure Diagram of an Epoxy–Amine System	0

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Morphological Transitions of Block Copolymer Micelles: Implications for Mesoporous Materials Ordering	0
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Combining 13C‐NMR Triad Sequence Data with Joint Molecular Weight and Composition Data to Estimate Parameters in a Gas‐Phase Polyethylene Reactor Model	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
Swelling Behaviors of Natural Rubber/Solvent Systems Based on the Extended Modified Double Lattice Model	0
Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride	0
Masthead: Macromol. Theory Simul. 4/2024	0
Linear and Ring Polymer Brushes: A Density Functional Theory Study	0
Theories of the Effects of Copolymer Addition on the Interfacial Tension between Polymer Blend Components: A Review	0
Translating Simulated Chain Length and Molar Mass Distributions in Chain‐Growth Polymerization for Experimental Comparison and Mechanistic Insight	0
Predicting Multi‐Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory	0
Influence of Process Parameters on the Gas Phase Polymerization of Ethylene: RSM or ANN Statistical Methods?	0
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An Alternative Explanation of the Microscopic Dynamics of Cyclic Polymers	0
Formation of Ordered Patterns in Electroresponsive Polymer Ionic Liquid Blends	0
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Percolation in Polydisperse Polymer Systems: A Computer Simulation Study	0
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	0
Potential of Phenylalanine‐, Tryptophan‐, and Tyrosine‐MOF‐5 Composites for Selective Carbon Dioxide and Methane Adsorption	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. 2/2025	0
Lignin‐Based Multilamellar Aggregates for Removing Ofloxacin Antibiotic: A Dissipative Particle Dynamics Simulation Study	0
Dimensions of Network Polymers	0
Polyimide/Silica Nanocomposites with Enhanced Tensile Strength: Size Effects and Covalently Bonded Interface	0
Z‐Average of Cross‐Linked Copolymers and Branched Polycondensates	0
Emergence and Stability of Hierarchical Structures under Cylindrical Confinement	0
30 Years of Macromolecular Theory and Simulations	0
Cylindrical Super‐Lattice Structures with Three‐Contrasts from Pentablock Binary Blends Studied by Monte Carlo Simulation	0
Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach	0
The Influence of Microstructure on Sound Absorption of Polyurethane Foams through Numerical Simulation	0
Masthead: Macromol. Theory Simul. 5/2022	0
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains	0
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	0
Masthead: Macromol. Theory Simul. 1/2022	0
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	0
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Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step‐Growth Polymerization: Insight into Recycling of Polyurethanes	0
Dimensions of Network Polymers: Universal Relationship for the Ratio between Mean‐Square Radius of Gyration and Graph Diameter	0
Modeling the Interface Between Phases in Dense Polymer‐Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?	0
Refining Reactivity Ratios in the Copolymerization of Styrene and Methyl Methacrylate by EasySpin/MATLAB Simulations and Electron Paramagnetic Resonance Spectroscopy	0
Modeling the Enthalpy Relaxation Kinetics of Glassy Polystyrene Using Different Fictive Temperatures for Different Properties	0
A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation	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
Masthead: Macromol. Theory Simul. 6/2024	0
Mechanical Effect Produced by Photo‐Switchable Reactions: Insights from Molecular Simulations	0
Prediction of the Oligomer Distribution after Degradation of (Co)Polymers with Inserted Break Points	0
Effect of Topology on the Collapse Transition and the Instantaneous Shape of a Model Heteropolymer	0
Front Cover: Macromol. Theory Simul. 1/2025	0
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics	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
Dimensions of Crosslinked Polymers without Rings	0
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	0
Experimental Study on Polymer–Polymer Interfacial Thermal Resistance	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. 3/2023	0
Toward Olefin Multiblock Copolymers with Tailored Properties: A Molecular Perspective	0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends	0
Single‐Step Kinetic Predictions Based on a Constructed Isoconversional State Diagram	0
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst	0
Study on the Thermal Stability of Urea‐Formaldehyde Resin Microcapsules with Nanosilica Incorporation by Molecular Dynamics Simulation and Experiments	0
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples	0
Numerical Simulations of Gas Sorption Experiments in Polymers: Influence of Aspect Ratio and Pressure Increase Rate on the Determination of Diffusion Coefficient	0
Masthead: Macromol. Theory Simul. 3/2024	0
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Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes	0
Intramolecular Hydrogen Bonding in DIBMA Model Compounds	0
Piston Compression of Semiflexible Ring Polymers in Channels	0
Masthead: Macromol. Theory Simul. 5/2024	0
Correction of Experimental Thermal Analysis Data and Kinetic Computations Using Isoconversional state Diagrams	0
Numerical Characterization of Mixing in a Kneading Element Channel of Dual‐Speed Corotating Non‐Twin Screws Using Lagrangian Statistics Method	0
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Computational Modeling of the Continuous Separation of a Molten Polymer Mixture in a Centrifugal Field	0
The Influence of Microstructure on Sound Absorption of Polyurethane Foams through Numerical Simulation	0