OOIR: Observatory of International Research

Papers

(The median citation count of Macromolecular Theory and Simulations is 1. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-03-01 to 2024-03-01.)

Article	Citations
Benchmarking Stochastic and Deterministic Kinetic Modeling of Bulk and Solution Radical Polymerization Processes by Including Six Types of Factors Two	32
Translating Simulated Chain Length and Molar Mass Distributions in Chain‐Growth Polymerization for Experimental Comparison and Mechanistic Insight	19
Binary Blends of Diblock Copolymers: An Effective Route to Novel Bicontinuous Phases	15
Using a Multiscale Modeling Approach to Correlate Reaction Conditions with Polymer Microstructure and Rheology	15
Binary Blends of Diblock Copolymers: An Efficient Route to Complex Spherical Packing Phases	14
NNI‐SMOTE‐XGBoost: A Novel Small Sample Analysis Method for Properties Prediction of Polymer Materials	14
Simplification of Hyperelastic Constitutive Model and Finite Element Analysis of Thermoplastic Polyurethane Elastomers	13
Translating Simulated Chain Length and Molar Mass Distributions in Chain‐Growth Polymerization for Experimental Comparison and Mechanistic Insight	10
Mechanical and Damping Properties Analyses of Small Molecular Modifiers/Nitrile‐Butadiene Rubber Composite: Molecular Dynamics Simulation	10
Stochastic Modeling of Poly(acrylate) Distributions Obtained by Radical Polymerization under High‐Temperature Semi‐Batch Starved‐Feed Conditions: Investigation of Model Predictions versus Experimental	10
Simulation of Polymer Melt Injection Molding Filling Flow Based on an Improved SPH Method with Modified Low‐Dissipation Riemann Solver	9
Ghost‐Mirror Approach for Accurate and Efficient Kinetic Monte Carlo Simulation of Seeded Emulsion Polymerization	8
Polymer Vesicles in a Nanochannel under Flow Fields: A DPD Simulation Study	7
A Comparative Assessment of Human Serum Proteins Interactions with Hemodialysis Clinical Membranes using Molecular Dynamics Simulation	7
Piston Compression of Semiflexible Ring Polymers in Channels	7
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ$\gamma$ Mie Equation of State	7
Exploiting (Multicomponent) Semibatch and Jacket Temperature Procedures to Safely Tune Molecular Properties for Solution Free Radical Polymerization of n‐Butyl Acrylate	7
Predicting Polyethylene Molecular Weight and Composition Distributions Obtained Using a Multi‐Site Catalyst in a Gas‐Phase Lab‐Scale Reactor	7
Molecular Dynamics Simulation of a Superhydrophobic Cellulose Derivative Targeted for Eco‐Friendly Packaging Material	7
A New Cylindrical Structure from ABCBD Pentablock Quadpolymer Melt Studied by Monte Carlo Simulation	6
Dimensions of Crosslinked Polymers without Rings	6
An Improved PO3G Model–Accounting for Cyclic Oligomers	6
Conformation and Diffusivity of Ring and Linear Polyethylene Oxide in Aqueous Solution: Molecular Topology Dependent Concentration Effects and Comparison with Experimental Data	6
Tacticity Effects on Polymer Glass Transition Revisited by Coarse‐Grained Simulations	6
Modeling Study of Propane/Propylene Membrane Separation Using CFD Method	6

Effect of Cross‐Linked Structures on Mechanical Properties of Styrene‐Butadiene Rubber via Molecular Dynamics Simulation	6
Prediction of the Oligomer Distribution after Degradation of (Co)Polymers with Inserted Break Points	6
Molecular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 2: Numerical Simulation of Chain Activation/Deactivation and Diffusion Effects	6
Analysis of the Competition between Cyclization and Linear Chain Growth in Kinetically Controlled A₂ + B₂ Step‐Growth Polymerizations Using Modeling Tools	5
Simple Model for the Spreading of Inks in Bioprinting—Revealing Relevant Scaling Laws—Part I Theory	5
Fraenkel Springs as an Efficient Approximation to Rods for Brownian Dynamics Simulations and Modeling of Polymer Chains	5
Self‐Assembly of Nonfrustrated ABCBA Linear Pentablock Terpolymers	5
Molcular Weight Distribution in Di Metal Cyanide Catalyzed Polymerization 1: Fundamental Distribution for Length Dependent Propagation Constant and Segments	5
Hugoniostat and Direct Shock Simulations in cis‐1,4‐Polybutadiene Melts	5
Using Artificial Intelligence Techniques to Design Ethylene/1‐Olefin Copolymers	5
Effect of Initiator Structure on Thiol‐Ene Polymerization: A DFT Study	5
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples	5
Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations	5
Finite Element Modeling of a Viscous Fluid Flowing through an External Gear Pump	5
A Study of a Novel Synergy Definition for Ternary CB/CNT Composites Suggesting a Representative Model for CB and CNT	5
The Influence of Microstructure on Sound Absorption of Polyurethane Foams through Numerical Simulation	4
DPD Simulations of Homopolymer–Copolymer–Homopolymer Mixtures: Effects of Copolymer Structure and Concentration	4
Molecular Weight Distribution in Ring‐Opening Polymerization of Propylene Oxide Catalyzed by Double Metal Complex: A Model Simulation	4
Physical Origin of Distinct Mechanical Properties of Polymer Tethered Graphene Nanosheets Reinforced Polymer Nanocomposites Revealed by Nonequilibrium Molecular Dynamics Simulations	4
Critical Assessment of RAFT Equilibrium Constants: Theory Meets Experiment	4
On the Possibility of Different Reactivity of Growing Radicals in Controlled and Free Radical Polymerizations. The Concept of the Reaction Cage in Controlled Radical Polymerization	4
A Multiscale Approach for Estimating Permeability Properties of Polymers with Complex Aromatic Backbones: A Case Study on Diffusivity of Small Gas Molecules in Polyphenylene Ether	4
Coalescence of Sessile Polymer Droplets: A Molecular Dynamics Study	4
Thermophysical Properties of Amorphous‐Paracrystalline Celluloses by Molecular Dynamics	4
Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step‐Growth Polymerization: Insight into Recycling of Polyurethanes	4
Mesoscale Simulation on the Hydrated Morphologies of SPEEK Membrane	4
Structure and Conformation of a Crystalline P3HT Film Adsorbed on an Alkanethiol Self‐Assembled Monolayer Deposited on Gold	4
Predicting Multi‐Component Phase Equilibria of Polymers using Approximations to Flory–Huggins Theory	3
On the Effective Lifetime of Reversible Bonds in Transient Networks	3
Reduced Plastic Dilatancy in Polymer Glasses	3
Numerical Investigations of Perfectly Mixed Condition at the Inlet of Free Radical Polymerization Tubular Microreactors of Different Geometries	3
Coarse‐Grained Simulations of the Impact of Chain Length and Stiffness on the Formation and Aggregation of Polyelectrolyte Complexes	3
Finite Element Analysis of Stress Wave Propagation in Adhesive Joints under Low Speed Impact Tensile Loadings	3
Parameter Estimation in a PO3G Model with Temperature Effects	3
How Many Monodisperse Fractions are Required to Discretize Polydisperse Polymers?	3
Toward Olefin Multiblock Copolymers with Tailored Properties: A Molecular Perspective	3
Dimensions of Network Polymers	3
Modeling Local Oscillatory Shear Dynamics of Functionalized Polymer Grafted Nanoparticles	3
Adsorption of Linear and Cyclic Multiblock Copolymers from Selective Solvent. A Monte Carlo Study	3
Linear Relationship between Mean‐Square Radius of Gyration and Graph Diameter, and Its Application to Network Polymers	3
Stochastic Resonance of a Confined Flexible Polymer	3
Refining Reactivity Ratios in the Copolymerization of Styrene and Methyl Methacrylate by EasySpin/MATLAB Simulations and Electron Paramagnetic Resonance Spectroscopy	3
Thermophysical Properties of Amorphous‐Paracrystalline Celluloses by Molecular Dynamics	2
Accounting for Temperature Effects When Predicting Molecular Weight and Composition Distribution for Gas‐Phase Polyethylene Produced using a Multisite Catalyst	2
Uniaxial and Biaxial Response of Anisotropic Polypropylene	2
End‐Pulled Translocation of a Star Polymer Out of a Confining Cylindrical Cavity	2
Dimensions of Network Polymers: Universal Relationship for the Ratio between Mean‐Square Radius of Gyration and Graph Diameter	2
Helical Microdomains with Homochirality Trapped in a Gyroid Network from Symmetric AB₁CB₂D Pentablock Quaterpolymer Melt Studied by Monte Carlo Simulation	2
Compositional Distribution of Binary Living Copolymers and Their End Sequences	2
Macrophase versus Microphase Separation in Solutions of Block Copolymers: Lifshitz Line in the Energetic Parameter's Space	2

Effect of Structure and Hydration Level on Water Diffusion in Chitosan Membranes	2
Theoretical Methods of the Size Distribution Function for the Products of Hyperbranched Polymerization	2
Influence of Process Parameters on the Gas Phase Polymerization of Ethylene: RSM or ANN Statistical Methods?	2
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	2
Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran	2
Study on the Thermal Stability of Urea‐Formaldehyde Resin Microcapsules with Nanosilica Incorporation by Molecular Dynamics Simulation and Experiments	2
Mathematical Modeling of Free Radical Solution Terpolymerization Reactions in a Batch and Continuous Flow Stirred Tank Reactors	2
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	2
Molecular‐Level Insights into the Diffusion of a Hydrophobic Drug in a Disordered Block Copolymer Micelle by Molecular Dynamics Simulation	2
Volumetric and Energetic Properties of Polystyrene and Polyethylene Oxide Affected by Thermal Cycling	2
Modeling and Numerical Studies of Three‐Dimensional Conically Shaped Microwells Using Non‐Uniform Photolithography	2
Spatial Dimension Determined Stability of Hierarchical Structures in A(BC)₂B Multiblock Copolymers	2
Dynamics Responses of Graphene Nanoplatelets‐Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study	2
Step‐Growth Polymerized Systems of Type “A1+A2+A3”: A Method to Calculate the Bivariate (Molecular Size) × (Path Length) Distribution	2
Thermal Simulation and Warping Deformation Experimental Study of PEEK in Material Extrusion	2
Random Branching and Cross‐linking of Polymer Chains, Analytical Functions for the Bivariate Molecular Weight Distributions	2
Atomistic MD Simulations of n‐Alkanes in a Phospholipid Bilayer: CHARMM36 versus Slipids	2
Numerical Simulations of Gas Sorption Experiments in Polymers: Influence of Aspect Ratio and Pressure Increase Rate on the Determination of Diffusion Coefficient	2
Effect of Branch Point Distribution on the Radius of Gyration in Batch Free‐Radical Polymerization with Chain Transfer to Polymer	2
Controllable Power‐Law Distribution in Free‐Radical Vinyl/Divinyl Copolymerization by Using a Continuous Stirred Tank Reactor	2
Star Polymer Translocation into a Spheroidal Cavity	2
Microscopic Carriers of Plasticity in Glassy Polystyrene	2
Diagnosing Parameter Estimability Problems in Polymerization Models	2
Relationship between Branched Structure and Viscoelastic Properties of Highly Branched Polyethylene Derived by Monte Carlo Molecular Simulation and the BoB‐Rheology Simulation Methods	1
Modeling the Enthalpy Relaxation Kinetics of Glassy Polystyrene Using Different Fictive Temperatures for Different Properties	1
Energy Renormalization for Coarse‐Graining Polymers with Different Fragilities: Predictions from the Generalized Entropy Theory	1
Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations	1
A Molecular Dynamics Study of the Mechanical Properties of Ionic Copolymers during Tension–Recovery Deformation	1
Polyelectrolyte Translocation through a Corrugated Nanopore	1
Influence of Charge Regulation and Charge Heterogeneity on Complexation between Weak Polyelectrolytes and Weak Proteins Near Isoelectric Point	1
Three‐Dimensional Finite Element Modeling of a Viscous Fluid Flowing through an External Gear Pump	1
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo	1
Understanding the Self‐Healing Mechanism of Polyurethane Elastomer Based on Hydrogen Bonding Interactions through Molecular Dynamics Simulation	1
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	1
Phase Behavior of Partially Charged Polyelectrolyte Solutions with Salt: A Theoretical Study	1
Distributions of Molecular Weights and 3D Sizes of Hyperbranched Polymers Formed in Batch Self‐Condensing Vinyl Polymerization	1
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples	1
Freely Suspended Semiflexible Chains in a Strong Aligning Field: Simple Closed‐Form Solutions for the Small‐Angle Approximation	1
Structure and Conformation of a Crystalline P3HT Film Adsorbed on an Alkanethiol Self‐Assembled Monolayer Deposited on Gold	1
Linear and Ring Polymer Brushes: A Density Functional Theory Study	1
Coarse‐Grained Molecular Simulation of Polymers Supported by the Use of the SAFT‐γ Mie Equation of State	1
A Multiscale Approach for Estimating Permeability and Migration of Large Permeants through Poly(Phenylene Ether)	1
Atomistic Modeling of Mechanical Properties and Creep Behavior of Graphene Oxide Reinforced Natural Rubber Composites	1
Numerical Modeling of the Blend Morphology Evolution in Twin‐Screw Extruders	1
Molecular Simulation Study on Electronic Property and Thermal Conductivity of Graphyne/Polypyrrole Composite	1
Thiol‐Ene Polymerization of Natural Monomers: A DFT Study	1
Copolymerization Reactivity Ratio Inference: Determining Confidence Contours in Parameter Space via a Bayesian Hierarchical Approach	1
Numerical Investigations of Different Tubular Microreactor Geometries for the Synthesis of Polymers under Unmixed Feed Condition	1
Intramolecular Hydrogen Bonding in DIBMA Model Compounds	1
Polyimide/Silica Nanocomposites with Enhanced Tensile Strength: Size Effects and Covalently Bonded Interface	1
Clarifying the Effect of Drafting Conditions on Structure and Properties of Polyimide Fibers at Molecular Dynamic Level	1
Molecular Simulation and Experimental Study on the Damping and Aging Properties of 4010NA/Hydrogenated Nitrile Butadiene/Nitrile Butadiene Rubber Composites	1
Retrosynthetic and Synthetic Reaction Prediction Model Based on Sequence‐to‐Sequence with Attention for Polymer Designs	1
Research on the Interfacial Interaction between Polyacetylene and Silver Nanowire	1
Model Simulation of Creep and Thermal Ratcheting of Engineering Polymers	1
Master Curve for the Dimensions of Statistical Network Polymers	1
Numerical Study of Residual Stresses Due to External Cooling in Extruded Polymer Profiles	1
Effects of Primary Structure of Reactive Polymers on Network Structure and Mechanical Properties of Gels	1
Thermal Simulation and Warping Deformation Experimental Study of PEEK in Material Extrusion	1
The Presence of a Wall Enhances the Probability for Ring‐Closing Metathesis: Insights from Classical Polymer Theory and Atomistic Simulations	1