Hop, Skip, and Jump: Hydrogen Molecular Transport through Amorphous Polyethylene Matrices Studied via Molecular Dynamics Simulations

C Divine-Ayela, F Perez, A Striolo - Industrial & engineering …, 2023 - ACS Publications
In the pursuit of advancing and diversifying energy technologies for a more sustainable
future, the possibilities of hydrogen (H2) usage will broaden, as will our understanding of its …

[HTML][HTML] Thermophysical property prediction of biodiesel mixtures at extreme conditions using molecular dynamics simulation

C Chen, D Mira, Z Xing, X Jiang - Journal of Molecular Liquids, 2022 - Elsevier
Liquid biofuels such as biodiesel are playing an increasing role in renewable energy
utilisation, but accurate predictions of fuel properties at extreme conditions remain …

Thermophysical properties of n-dodecane over a wide temperature and pressure range via molecular dynamics simulations with modification methods

Z He, Y Shen, C Wang, Y Zhang, Q Wang… - Journal of Molecular …, 2023 - Elsevier
The working range of hydrocarbon fuel has gradually expanded to high pressure/high
temperature conditions above the critical point with the proposal of “dual carbon” strategy …

Understanding wetting behaviors on rough PTFE surfaces towards n-octane/water mixture separation by molecular dynamics simulation

C Zhao, S Zhang, Q Fan, W Wang, J Zhao… - Materials Today …, 2024 - Elsevier
The wetting behaviors of pure n-octane and water nanodroplets on rectangular pitted,
grooved, and rectangular pillared polytetrafluoroethylene (PTFE) surfaces were examined …

When less is more: does more Na+-cations mean more adsorption sites for toluene in faujasites?

GCQ da Silva, JM Simon, JM Salazar - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
The unique properties of zeolites make them an interesting material to be used in separation
processes. The possibility of tailoring some of their characteristics, like the Si/Al ratio, allows …

Nucleation and crystallization mechanism of heavy hydrocarbons in natural gas under flow field

D Guo, G Ding, X Cao, W Cai, Y Hua, P Zhang… - Journal of Molecular …, 2022 - Elsevier
The understanding of the crystallization mechanism of heavy hydrocarbons in natural gas
directly determines the modification of nucleation theory and the development of new …

Thermodynamic and Transport Properties of Binary Mixtures of Polyethylene and Higher n-Alkanes from Physics-Informed and Machine-Learned Models

M Ley-Flores, R Alessandri, S Najmi… - arXiv preprint arXiv …, 2024 - arxiv.org
The thermodynamics and transport properties of polymeric materials are essential for the
design of reactors and for the development of polymer deconstruction processes. Existing …

Deposition of asphaltene on pipeline surface: insight from molecular dynamics simulations

Y Yin, F Song - Petroleum Science and Technology, 2025 - Taylor & Francis
Adsorption and deposition of asphaltenes on oil pipeline walls poses significant challenges
in the oil and gas industry but the underlying mechanisms are still poorly understood. In the …

Numerical Study of Cleavable Bond-Modified Polyethylene for Circular Polymer Design

M Ley-Flores, A Chabbi, R Alessandri… - arXiv preprint arXiv …, 2024 - arxiv.org
There is considerable interest in designing new polymeric materials with built-in
mechanisms for recycling. In this work, we present a systematic exploration of several …

Insights into Temperature-Dependent Viscosity and Density Variations of Normal Paraffinic Compounds: A Molecular Perspective on C10h22, C20h24, and Their …

M Elahimanesh, AH Saeedi Dehaghani… - C20h24, and Their … - papers.ssrn.com
Abstract Paraffin components (CnH2n+ 2) are extensively utilized across diverse industrial
sectors, including heat transfer, polishing, energy storage, and oil and gas applications …