[HTML][HTML] Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …
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 …
Avrami equation, was originally developed to describe the progress of phase …
[HTML][HTML] Supersonic separation towards sustainable gas removal and carbon capture
Carbon capture and storage is recognized as one of the most promising solutions to mitigate
climate change. Compared to conventional separation technologies, supersonic separation …
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 …
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 …
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 …
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
Supercritical water gasification (SCWG) is a promising technology for converting and
utilizing high-salt organic waste, while salt deposition problems seriously hinder its industrial …
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 …
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 …
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 …
concentrations of CO2 ranging from 2 to 39 mole percent using three experimental methods …