[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems

Q Mao, M Feng, XZ Jiang, Y Ren, KH Luo… - Progress in Energy and …, 2023 - Elsevier
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

A critical review on applications of the Avrami equation beyond materials science

K Shirzad, C Viney - Journal of the Royal Society …, 2023 - royalsocietypublishing.org
The Johnson–Mehl–Avrami–Kolmogorov (JMAK) formalization, often referred to as the
Avrami equation, was originally developed to describe the progress of phase …

[HTML][HTML] Supersonic separation towards sustainable gas removal and carbon capture

E Lakzian, S Yazdani, F Salmani, O Mahian… - Progress in Energy and …, 2024 - Elsevier
Carbon capture and storage is recognized as one of the most promising solutions to mitigate
climate change. Compared to conventional separation technologies, supersonic separation …

Understanding vapor nucleation on the molecular level: A review

C Li, R Signorell - Journal of Aerosol Science, 2021 - Elsevier
Gas phase nucleation is a universal phenomenon that plays a crucial role in both natural
settings and industrial processes. Despite more than 100 years' work to decipher this highly …

Nucleation and condensation characteristics of carbon dioxide in natural gas: A molecular simulation perspective

H Cao, X Cao, H Li, X Zhao, W Cai, D Guo, Y Liu… - Fuel, 2023 - Elsevier
The potential of supersonic separators to remove CO 2 from natural gas has received
extensive attention. However, microscopic understanding of the condensation mechanism of …

Heterogeneous condensation mechanism of methane-hexane binary mixture

D Guo, X Cao, P Zhang, G Ding, Y Liu, H Cao, J Bian - Energy, 2022 - Elsevier
The condensation mechanism of alkanes is an essential foundation for improving the
liquefaction efficiency of natural gas. However, a microscopic understanding of this …

Molecular dynamics study with COMPASS II forcefield on nucleation and growth mechanism of sodium chloride in supercritical water

X Li, J Sun, X Wei, L Li, H Jin, L Guo - The Journal of Supercritical Fluids, 2023 - Elsevier
Supercritical water gasification (SCWG) is a promising technology for converting and
utilizing high-salt organic waste, while salt deposition problems seriously hinder its industrial …

Assessment of Anharmonicities in Clusters: Developing and Validating a Minimum-Information Partition Function

R Halonen - Journal of Chemical Theory and Computation, 2024 - ACS Publications
Precise thermodynamic calculations are essential for understanding the dynamics of cluster
systems and new particle formation. However, the widely employed harmonic statistical …

[HTML][HTML] Vapor bubble nucleation in flowing liquids

M Gallo, CM Casciola - International Journal of Multiphase Flow, 2024 - Elsevier
In this work, a stochastic diffuse interface model coupled with the Navier–Stokes equations
has been exploited to numerically investigate vapor nucleation in a non-equilibrium system …

Homogeneous nucleation of carbon dioxide in supersonic nozzles I: experiments and classical theories

KK Dingilian, R Halonen, V Tikkanen… - Physical Chemistry …, 2020 - pubs.rsc.org
We studied the homogeneous nucleation of carbon dioxide in the carrier gas argon for
concentrations of CO2 ranging from 2 to 39 mole percent using three experimental methods …