Molecular simulations of liquid separations in polymer membranes

Q Xu, J Jiang - Current Opinion in Chemical Engineering, 2020 - Elsevier
Polymer membranes are widely utilized in industrial separation processes. Along with
numerous experiments conducted for gas and liquid separations, molecular simulations …

Volumetric and rheological properties of vitrimers: a hybrid molecular dynamics and Monte Carlo simulation study

A Perego, F Khabaz - Macromolecules, 2020 - ACS Publications
Contrary to thermosets, vitrimers adjust their topology upon heating without loss of network
integrity. Here, the proposed simulation methodology utilizes coarse-grained molecular …

Nanofiltration as pretreatment for lithium recovery from salt lake brine

J Zhai, A Balogun, S Bhattacharjee, RJ Vogler… - Journal of Membrane …, 2024 - Elsevier
Nanofiltration (NF) membranes have been used extensively for lithium extraction
pretreatment from salt lake brine. However, the separation of lithium from divalent cations by …

Predictions of Thermo‐Mechanical properties of cross‐linked polyacrylamide hydrogels using molecular simulations

M An, B Demir, X Wan, H Meng… - Advanced Theory and …, 2019 - Wiley Online Library
Hydrophilic acrylamide‐based hydrogels are emerging platforms for numerous applications,
but the resources to fully exploit these materials are currently limited. A deep understanding …

Diffusive dynamics and structural organization of moisture in asphaltic materials based on molecular dynamics simulation

Z Du, X Zhu, Y Zhang - Journal of Materials in Civil Engineering, 2021 - ascelibrary.org
Understanding the diffusion of moisture in asphaltic materials is crucial because it yields key
insights into the moisture-induced damages of asphalt pavement. In this work, the molecular …

Effect of lipoxygenase-catalyzed linoleic acid oxidation and 4-hydroxy-2-nonenal on digestibility and gel properties of myofibrillar protein

R Feng, H Zhang, N Ding, H Ma, Y Luo, Y Tan… - Food Bioscience, 2024 - Elsevier
The oxidative modification of myofibrillar proteins (MPs) has been identified as a crucial
factor affecting meat quality during processing. We compared the effects of 4-hydroxy-2 …

Understanding interaction and dynamics of water molecules in the epoxy via molecular dynamics simulation

L Tam, D Lau, C Wu - Molecular Simulation, 2019 - Taylor & Francis
The robust structural integrity of the epoxy plays an important role in ensuring the long-term
service life of its applications, which is affected by the absorbed moisture. In order to …

Experimental and molecular dynamics study on the deterioration mechanism of GFRP bars in distilled water and salt solution environments

Y Sun, Z Jin, X Zhang, D Zhu - Journal of Building Engineering, 2022 - Elsevier
The deterioration speed of glass-fibre-reinforced polymer (GFRP) bars plays an important
role in their long-term application in concrete. The deterioration mechanism of GFRP bars in …

Acrylic paints: An atomistic view of polymer structure and effects of environmental pollutants

A Iscen, NC Forero-Martinez, O Valsson… - The Journal of …, 2021 - ACS Publications
Most of the artwork and cultural heritage objects are stored in museums under conditions
that are difficult to monitor. While advanced technologies aim to control and prevent the …

Synthesis and characterization of electrospun nanofibrous tissue engineering scaffolds generated from in situ polymerization of ionomeric polyurethane composites

JP Chan, KG Battiston, JP Santerre - Acta Biomaterialia, 2019 - Elsevier
Tissue scaffolds need to be engineered to be cell compatible, have timely biodegradable
character, be functional with respect to providing niche cell support for tissue repair and …