A review of multiscale computational methods in polymeric materials
Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …
phenomena at various length and time scales. Further development of polymer systems …
Predicting diffusion coefficients of chemicals in and through packaging materials
Most of the physicochemical properties in polymers such as activity and partition coefficients,
diffusion coefficients, and their activation with temperature are accessible to direct …
diffusion coefficients, and their activation with temperature are accessible to direct …
[HTML][HTML] Polymer and spherical nanoparticle diffusion in nanocomposites
Nanoparticle and polymer dynamics in nanocomposites containing spherical nanoparticles
were investigated by means of molecular dynamics simulations. We show that the polymer …
were investigated by means of molecular dynamics simulations. We show that the polymer …
Topological entanglement length in polymer melts and nanocomposites by a DPD polymer model
We investigate the topological constraints (entanglements) in polymer–nanorod
nanocomposites in comparison to polymer melts using dissipative particle dynamics (DPD) …
nanocomposites in comparison to polymer melts using dissipative particle dynamics (DPD) …
Boson peak, elasticity, and glass transition temperature in polymer glasses: Effects of the rigidity of chain bending
The excess low-frequency vibrational spectrum, called boson peak, and non-affine elastic
response are the most important particularities of glasses. Herein, the vibrational and …
response are the most important particularities of glasses. Herein, the vibrational and …
Modelling of food and food processes
G Trystram - Journal of Food Engineering, 2012 - Elsevier
Modelling is an important task in food engineering and numerous approaches are possible.
Based on the massy experience the paper discusses the challenge, interest and difficulties …
Based on the massy experience the paper discusses the challenge, interest and difficulties …
Simulated glass-forming polymer melts: Glass transition temperature and elastic constants of the glassy state
B Schnell, H Meyer, C Fond, JP Wittmer… - The European Physical …, 2011 - Springer
By means of molecular-dynamics simulation we study a flexible and a semiflexible bead-
spring model for a polymer melt on cooling through the glass transition. Results for the glass …
spring model for a polymer melt on cooling through the glass transition. Results for the glass …
Non-Gaussian and cooperative dynamics of entanglement strands in polymer melts
M Kruteva, M Zamponi, I Hoffmann, J Allgaier… - …, 2021 - ACS Publications
We present a study on tracer diffusion of short poly (ethylene oxide)(PEO) tracers in a
strongly entangled PEO melt. We find that within the entanglement volume, the dynamics of …
strongly entangled PEO melt. We find that within the entanglement volume, the dynamics of …
Molecular dynamics simulation of associative polymers: Understanding linear viscoelasticity from the sticky Rouse model
N Jiang, H Zhang, Y Yang, P Tang - Journal of Rheology, 2021 - pubs.aip.org
Polymers bearing associative groups (APs) are characterized by their fantastic viscoelastic
behaviors. In a work recently published by our group [Jiang et al., Macromolecules 53, 3438 …
behaviors. In a work recently published by our group [Jiang et al., Macromolecules 53, 3438 …
In Silico Prediction of Food Properties: A Multiscale Perspective
O Vitrac, PM Nguyen, M Hayert - Frontiers in Chemical Engineering, 2022 - frontiersin.org
Several open software packages have popularized modeling and simulation strategies at
the food product scale. Food processing and key digestion steps can be described in 3D …
the food product scale. Food processing and key digestion steps can be described in 3D …