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Articles
Dynamic Modeling of Vinyl Chloride Suspension Polymerization in a Continuous Oscillatory Baffled Reactor
-  7 February 2025
Graphical Abstract

In the present work, a phenomenological model to describe poly(vinyl chloride) polymerization in a continuous oscillatory baffled reactor is presented for the first time. The model robustness is evaluated through a set of perturbation tests. Moreover, the diffusion effects on the polymerization rates affect the temperature gradients along the reactor length.
Investigations of Microstructures and Properties of SPEEK‐[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells
-  13 January 2025
Graphical Abstract
![Investigations of Microstructures and Properties of SPEEK-[BMIm][OTf] Ionic Liquid Composite Membrane for Fuel Cells Issue ,](/cms/asset/f7664371-16a6-48c0-a6a3-459568ff82e8/mats202400080-gra-0001-m.jpg)
Effects of sulfonation degree, ionic liquid content, and temperature on the structures of the sulfonated poly(ether ether ketone) (SPEEK)-1-butyl-3-methylimidazolium trifluoromethanesulfonate [BMIm][OTf] composite membrane are investigated by DPD and MD simulations for fuel-cell applications. Increasing the degree of sulfonation, ionic liquid content, or temperature, interconnected ionic liquid channels can be formed within the composite membranes.
Experimental Study on Polymer–Polymer Interfacial Thermal Resistance
-  23 December 2024
Graphical Abstract

Interfacial thermal resistance (ITR) in polymer–polymer interfaces is experimentally measured in this paper by the multi-layered bulk sample approach. Based on numerical simulation and experimental verification, new techniques of layer-overlapping samples are developed. ITR test shows a linear increase with the increase of layer number, and specific ITR for PP-HDPE and PLA-HDPE are reported.
Z‐Average of Cross‐Linked Copolymers and Branched Polycondensates
-  20 December 2024
Graphical Abstract

The averages for the cross-linking of distributions with different functional groups were studied. One application is the step growth polymerization of type A2 + B2 where a branching agent is introduced in the form of a monomer Af with 3 or more functional groups instead of 2. The functionality of the branching agent f = 3, 4‥7 has practically no effect on the weight average but on the z-average; the ratio DPz/DPw is linear in the branching density and functionality of the branching agent.
The following is a list of the most cited articles based on citations published in the last three years, according to CrossRef.
Detailed‐atomistic molecular modeling of small molecule diffusion and solution processes in polymeric membrane materials
-  293-327
-  19 July 2000
A Review of Modeling of Diffusion Controlled Polymerization Reactions
-  319-347
-  31 May 2007
Direct Equilibration and Characterization of Polymer Melts for Computer Simulations†
-  419-431
-  3 June 2015
Graphical Abstract

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.
Molecular Dynamic Simulation of Oxaliplatin Diffusion in Poly(lactic acid-co-glycolic acid). Part A: Parameterization and Validation of the Force-Field CVFF
-  45-62
-  22 September 2015
Graphical Abstract

Drug delivery systems (DDS) based on poly(lactic-co-glycolic acid) nanoparticles including platinum complexes as oxaliplatin have been recommended for the enhancement of the efficiency in colorectal cancer treatment. The influence of different factors affecting the delivering rates of oxaliplatin in this type of DDS can be analyzed through Molecular Dynamic Simulations with the adaptation of existent force-fields for organic molecules.
Polymer Structures and Glass Transition: A Molecular Dynamics Simulation Study
-  624-633
-  7 August 2001
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