Macromolecular Theory and Simulations, part of Wiley's polymer journals portfolio, is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques. 

We are supported by an advisory board of leading experts in the field and provide a unique platform for disseminating excellent research to the concerned scientific community.

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Research Article

Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride

  •  1 October 2024

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Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride Issue ,

This is a quantum chemical study on sulfur analogs of 5, 6, and 7-membered cyclic ketene acetals (S-CKA) and analysis to synthesize biodegradable polyvinyl chloride (PVC). This study shows that radical polymerization of vinyl chloride in the presence of 7-membered S-CKA presents improved biodegradability of PVC.

Research Article
Open access

The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes

  •  25 September 2024

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The Logistic Function in Glass Transition Models of Amorphous Polymers: A Theoretical Framework for Isobaric Cooling Processes Issue ,

An exactly-solvable Riccati equation that approximates the macroscopic-phenomenological behavior of amorphous polymers at glass transition is derived within thermodynamics with internal state variables. The exact solution contains the logistic function. This work demonstrates the validity of the logistic function in glass transition models of amorphous polymers and provides suggestions as to how existing models can be extended in their applicability.

Research Article

Heat Transfer Analysis of the Blade Coating Process Using Oldroyd 4‐Constant Nanofluid Model With Non‐Linear Slip and Magnetohydrodynamics (MHD) Effects

  •  16 September 2024

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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 Issue ,

The effects of the magnetic field on the molten polymer velocity profiles are shown in Figure 1a,b for both plane and exponential coater. It is seen that the velocity of the molten polymer is enhanced by the strength of the magnetic field. This enhancement in velocity is observed for both types of coaters, indicating that the magnetic field effectively accelerates the flow of the polymer. This mechanism can be particularly beneficial in the blade coating process, as a higher velocity implies a faster coating process. Consequently, utilizing a magnetic field can significantly improve the efficiency and quality of the coating operation.

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Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends

  •  16 September 2024

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Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends Issue 5, 2024

Front Cover: The rheological parameters are important factors influencing mixing of polymer blends. The tracer particle method is used to represent the mixing effect of the melt, the flow of virtual material/thermoplastic polyurethanes with high and low viscosities in dynamic mixers are simulated. The patterns of zero shear viscosity ratio, relaxation time ratio and non-Newtonian index ratio influencing the mixing are discovered. More details can be found in article 2400031 by Jiankang Wang and co-workers.

Research Article
Open access

Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis

  •  8 September 2024

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Rheological Equivalent Circuit Model Using Electrochemical Impedance Analysis Issue ,

This study introduces a rheological equivalent circuit model inspired by electrochemical impedance spectroscopy to analyze complex viscosity data. Circuit fitting methodologies are adopted to interpret rheological behavior of various polymers. The model employs redefined electrochemical elements to capture both linear and non-linear responses, offering analytical and predictive capabilities for understanding material composition and behavior.

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The following is a list of the most cited articles based on citations published in the last three years, according to CrossRef.

Direct Equilibration and Characterization of Polymer Melts for Computer Simulations

  •  419-431
  •  3 June 2015

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Direct Equilibration and Characterization of Polymer Melts for Computer Simulations Issue 5, 2015

Excluded volume and topological constraints (entanglements) lead to difficulties for polymer melt equilibration in computer simulations. To avoid long equilibration runs, an improved feedback loop methodology is introduced, which only needs relaxation on short length scales. The analysis shows that a homogeneous density and perfect internal distances along the chain backbone can be reached for melts of chains of up to about 45 entanglement lengths.

Influence of Cross‐Linking Density on the Glass Transition and Structure of Chemically Cross‐Linked PVA: A Molecular Dynamics Study

  •  317-327
  •  17 August 2009

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Influence of Cross-Linking Density on the Glass Transition and Structure of Chemically Cross-Linked PVA: A Molecular Dynamics Study Issue 6, 2009

An MD simulation study of the influence of cross-linking on glass transition, structure and mechanical properties of chemically cross-linked PVA networks using fully atomistic models is reported. PVA self-packing and hydrogen-bond structure are highly dependent on the cross-linking density. The importance of dihedral torsional and nonbonded energies in the glass transition of these materials is highlighted.

Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers

  •  260-270
  •  29 January 2015

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Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers Issue 3, 2015

MD simulations with ad-hoc cross-linking algorithms have been used to generate molecular models of fully cross-linked epoxy materials. Two such algorithms are compared, and it is shown that glassy-state thermal and mechanical properties were not significantly influenced by the algorithm choice. This result notwithstanding, it is shown that the two algorithms result in very different network isomers, pointing toward a possible experimental method of structure validation in future work.

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