Nucleation rate analysis of methane hydrate from molecular dynamics simulations

D Yuhara, BC Barnes, D Suh, BC Knott… - Faraday …, 2015 - pubs.rsc.org
Clathrate hydrates are solid crystalline structures most commonly formed from solutions that
have nucleated to form a mixed solid composed of water and gas. Understanding the …

Crystal growth kinetics in BaS semiconductor: Molecular dynamics simulation and theoretical calculations

L Separdar, JP Rino, ED Zanotto - Acta Materialia, 2024 - Elsevier
Understanding the liquid-solid phase transition mechanisms and dynamics is of boundless
scientific significance, and holds enormous technological relevance in designing mono or …

Kinetic analysis of homogeneous droplet nucleation using large-scale molecular dynamics simulations

S Ayuba, D Suh, K Nomura, T Ebisuzaki… - The Journal of chemical …, 2018 - pubs.aip.org
Studies on homogeneous nucleation have been conducted for decades, but a large gap
between experiment and theory persists when evaluating the nucleation rate because the …

[HTML][HTML] Analysis of heterogeneous water vapor uptake by metal iodide cluster ions via differential mobility analysis-mass spectrometry

D Oberreit, VK Rawat, C Larriba-Andaluz… - The Journal of …, 2015 - pubs.aip.org
The sorption of vapor molecules onto pre-existing nanometer sized clusters is of importance
in understanding particle formation and growth in gas phase environments and devising gas …

Numerical investigation of effects of particle properties on nucleation process in a sulfuric acid–water vapor mixture: Homogeneous versus heterogeneous

X Wu, Z Tang, S Lyu, Q Song, Y Duan, Z Yang - Chemical Physics Letters, 2022 - Elsevier
The pollution caused by sulfuric acid mist emissions has attracted attention due to demand
of low emissions. In this work, molecular dynamics simulation was used to investigate effects …

Decoding crystal growth kinetics and structural evolution in supercooled ZnSe by molecular dynamics simulation

L Separdar, JP Rino, ED Zanotto - Computational Materials Science, 2022 - Elsevier
Crystallization is a vital process in nature and technology; however, the detailed microscopic
mechanisms of crystal nucleation and growth in most materials and the associated …

[HTML][HTML] Nucleus-size pinning for determination of nucleation free-energy barriers and nucleus geometry

AK Sharma, FA Escobedo - The Journal of chemical physics, 2018 - pubs.aip.org
Classical Nucleation Theory (CNT) has recently been used in conjunction with a seeding
approach to simulate nucleation phenomena at small-to-moderate supersaturation …

Nanoparticle growth analysis by molecular dynamics: Cubic seed

D Suh, K Yasuoka - The Journal of Physical Chemistry B, 2012 - ACS Publications
Growth of a cubic nanoparticle was studied by classical molecular dynamics simulation for
three seed sizes in nine different supersaturation ratios. Similar to the spherical seed in our …

Molecular dynamics study of water molecules nucleation for fine particle removal: Effects of wettability and aggregation modes and comparison with experiment

J Xu, Z Zhang, L Lv, Y Zhang, Y Xie, H Chu - Particuology, 2024 - Elsevier
Water vapor nucleation on particle's surface plays an important role in dust removal, cloud
formation, and particle measurement. However, the selectivity of nucleation sites and the …

A molecular dynamics study of water vapor nucleation in the presence of ions

C Zhang, Y Wang, Y Liu, Y Yang - Chemical Engineering Science, 2015 - Elsevier
Ions make a significant contribution to the nucleation dynamics of aqueous aerosol particles,
but the understanding about microscopic mechanism is insufficient. In this paper, molecular …