Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies

IN Tsimpanogiannis, OA Moultos, LFM Franco… - Molecular …, 2019 - Taylor & Francis
We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …

Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations

TT Pham, T Lemaire, E Capiez-Lernout… - Theoretical Chemistry …, 2015 - Springer
Bone tissue is characterized by nanopores inside the collagen-apatite matrix where fluid can
exist and flow. The description of the fluid flow within the bone has however mostly relied on …

A comparative study of TIP4P-2005, SPC/E, SPC, and TIP3P-Ew models for predicting water transport coefficients using EMD and NEMD simulations

H Dorrani, A Mohebbi - Journal of Engineering Thermophysics, 2023 - Springer
Paying attention to transport phenomena in fluids has always been an integral part in
designing chemical processes and water has always been a major part of scientific …

Influence of Noncondensable Gas to Condensation of Water in a Nanoscale Space Using Molecular Dynamics Simulation

L Li, X Du - Journal of Enhanced Heat Transfer, 2020 - dl.begellhouse.com
The existence of noncondensable gases has a great effect on the condensation heat
transfer coefficient. It is necessary to exclude noncondensable gases and maintain the …

[PDF][PDF] A comparative study of TIP4P-2005, SPC/E, SPC and TIP3P-Ew models for predicting water transport coefficients by EMD and NEMD simulations

H Dorrani, A Mohebbi - researchgate.net
Paying attention to transport phenomena in fluids has always been an integral part in
designing chemical processes and water has always been a major part of scientific …

Developing time to frequency-domain descriptors for relaxation processes: Local trends

JS Medina, DJ Arismendi-Arrieta, JV Aleman… - Journal of Molecular …, 2017 - Elsevier
It is common practice while studying complex liquids to analyze their relaxations in time as
well as in frequency. Unfortunately, there are not often at hand short and compact …

Multi-parameter analysis of water flows in nanochannels

D Spetsiotis, F Sofos, TE Karakasidis… - Desalination and Water …, 2018 - Elsevier
Water flow simulations play a key role in determining how fluid properties are affected due to
geometrical and flow conditions, establishing a theoretical basis so as to guide …