Следене
Othonas A. Moultos
Othonas A. Moultos
Associate Professor, Mechanical Engineering, TU Delft
Потвърден имейл адрес: tudelft.nl - Начална страница
Заглавие
Позовавания
Позовавания
Година
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
IN Tsimpanogiannis, OA Moultos, LFM Franco, MBM Spera, M Erdős, ...
Molecular Simulation 45 (4-5), 425-453, 2019
2052019
Finite-size effects of binary mutual diffusion coefficients from molecular dynamics
SH Jamali, L Wolff, TM Becker, A Bardow, TJH Vlugt, OA Moultos
Journal of chemical theory and computation 14 (5), 2667-2677, 2018
1692018
Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far
AT Celebi, SH Jamali, A Bardow, TJH Vlugt, OA Moultos
Molecular Simulation 47 (10-11), 831-845, 2021
1392021
System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly (ethylene glycol) dimethyl ethers
OA Moultos, Y Zhang, IN Tsimpanogiannis, IG Economou, EJ Maginn
The Journal of Chemical Physics 145 (7), 2016
1372016
Structural, thermodynamic, and transport properties of aqueous reline and ethaline solutions from molecular dynamics simulations
AT Celebi, TJH Vlugt, OA Moultos
The Journal of Physical Chemistry B 123 (51), 11014-11025, 2019
1102019
Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures
OA Moultos, IN Tsimpanogiannis, AZ Panagiotopoulos, IG Economou
The Journal of Physical Chemistry B 118 (20), 5532-5541, 2014
1102014
OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
SH Jamali, L Wolff, TM Becker, M De Groen, M Ramdin, R Hartkamp, ...
Journal of chemical information and modeling 59 (4), 1290-1294, 2019
1002019
The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms: An experimental and Monte Carlo simulation study
N Jiang, M Erdős, OA Moultos, R Shang, TJH Vlugt, SGJ Heijman, ...
Chemical Engineering Journal 389, 123968, 2020
832020
Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields
H Jiang, Z Mester, OA Moultos, IG Economou, AZ Panagiotopoulos
Journal of chemical theory and computation 11 (8), 3802-3810, 2015
802015
Electroreduction of CO2/CO to C2 Products: Process Modeling, Downstream Separation, System Integration, and Economic Analysis
M Ramdin, B De Mot, ART Morrison, T Breugelmans, ...
Industrial & engineering chemistry research 60 (49), 17862-17880, 2021
792021
Molecular simulation of thermodynamic and transport properties for the H2O+ NaCl system
GA Orozco, OA Moultos, H Jiang, IG Economou, AZ Panagiotopoulos
The Journal of chemical physics 141 (23), 2014
792014
Solubility of water in hydrogen at high pressures: a molecular simulation study
A Rahbari, J Brenkman, R Hens, M Ramdin, LJP Van Den Broeke, ...
Journal of Chemical & Engineering Data 64 (9), 4103-4115, 2019
752019
Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane
OA Moultos, IN Tsimpanogiannis, AZ Panagiotopoulos, JPM Trusler, ...
The Journal of Physical Chemistry B 120 (50), 12890-12900, 2016
732016
Reversible hydrogen storage in metal-decorated honeycomb borophene oxide
P Habibi, TJH Vlugt, P Dey, OA Moultos
ACS applied materials & interfaces 13 (36), 43233-43240, 2021
652021
Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations
HS Salehi, M Ramdin, OA Moultos, TJH Vlugt
Fluid Phase Equilibria 497, 10-18, 2019
652019
Shear viscosity computed from the finite-size effects of self-diffusivity in equilibrium molecular dynamics
SH Jamali, R Hartkamp, C Bardas, J Söhl, TJH Vlugt, OA Moultos
Journal of chemical theory and computation 14 (11), 5959-5968, 2018
642018
Interfacial tensions, solubilities, and transport properties of the H2/H2O/NaCl system: A molecular simulation study
WA Van Rooijen, P Habibi, K Xu, P Dey, TJH Vlugt, H Hajibeygi, ...
Journal of Chemical & Engineering Data 69 (2), 307-319, 2024
632024
On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations
MF Döpke, OA Moultos, R Hartkamp
The Journal of chemical physics 152 (2), 2020
622020
Generalized form for finite-size corrections in mutual diffusion coefficients of multicomponent mixtures obtained from equilibrium molecular dynamics simulation
SH Jamali, A Bardow, TJH Vlugt, OA Moultos
Journal of chemical theory and computation 16 (6), 3799-3806, 2020
612020
The effect of hydrogen content and yield strength on the distribution of hydrogen in steel: a diffusion coupled micromechanical FEM study
A Hussein, AHM Krom, P Dey, GK Sunnardianto, OA Moultos, CL Walters
Acta Materialia 209, 116799, 2021
602021
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