108

Electrochemical CO2 Reduction in the Presence of SO2 Impurities on a Nitrogen-Doped Carbon Electrocatalyst

Shilong Fu, Bowen Sha, Asvin Sajeev, Ming Li, Thijs J.H. Vlugt, Othonas A. Moultos, Wiebren de Jong, and Ruud Kortlever.

Journal of the American Chemical Society (2026), In Press.

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107

Hybrid H2 storage in ZIF-8 and THF-driven Hydrates: A molecular simulation study at the microsecond scale

Fengyi Mi, Hongjuan Sun, Wei Li, Bin Fang, Zhun Zhang, Bowen Sha, Thijs J.H. Vlugt, Othonas A. Moultos, and Fulong Ning.

Fuel (2026), 415, 138370.

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106

Electrical Conductivity Differences between Experiments and Classical Simulations Reveal Self-Diffusion Coefficients and Ion-Lifetimes of Hydroxide and Hydronium in Aqueous Solutions

V. Jelle Lagerweij, Othonas A. Moultos, and Thijs J.H. Vlugt.

Journal of Physical Chemistry B (2026), 130, 1332.

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105

Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions

Ahmadreza Rahbari, Thejas Hulikal Chakrapani, Fei Shuang, Panagiotis Krokidas, Parsa Habibi, V. Jelle Lagerweij, Mahinder Ramdin, Thijs J. H. Vlugt, Hadi Hajibeygi, Poulumi Dey, Ioannis N. Tsimpanogiannis, and Othonas A. Moultos.

Chemical Reviews (2025), 125, 11878–12029.

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104

Thermodynamics 2024 Conference Delft, The Netherlands 4–6 September 2024

Othonas A. Moultos, Thijs J. H. Vlugt, Amparo Galindo, and George Jackson.

Molecular Physics (2025), 123, e2578572.

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103

Impact of finite-size effects on computed transport properties: a molecular dynamics study of dilute systems

Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A. Moultos, and Thijs J. H. Vlugt.

Molecular Physics (2025), 123, e2578408.

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102

From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH

V. Jelle Lagerweij, Sana Bougueroua, Parsa Habibi, Poulumi Dey, Marie-Pierre Gaigeot, Othonas A. Moultos, and Thijs J. H. Vlugt.

Journal of Physical Chemistry B (2025), 129, 6093.

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101

Densities, Viscosities, and Self-Diffusion Coefficients of Aqueous Mixtures of NaBH4, NaB(OH)4, and NaOH Using the BH4− Delft Force Field (DFF/BH4−)

Julien R. T. Postma, Parsa Habibi, Poulumi Dey, Thijs J. H. Vlugt, Othonas A. Moultos, and Johan T. Padding.

Journal of Chemical & Engineering Data (2025), 70, 1830.

 PDF  SI  Data  bib  LAMMPS files

 

100

Molecular insight into hydrogen storage in clathrate hydrates: The effect of different promoters on the spontaneous nucleation of hydrogen hydrates studied via microsecond-scale molecular dynamics simulations

Fengyi Mi, Fulong Ning, Thijs J. H. Vlugt, and Othonas A. Moultos.

Chemical Engineering Journal (2025), 512, 162253.

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99

Molecular Insights into Hybrid CH4 Physisorption-Hydrate Formation in Spiral Halloysite Nanotubes: Implications for Energy Storage

Fengyi Mi, Zhongjin He, Jiangtao Pang, Othonas A. Moultos, Thijs J. H. Vlugt, and Fulong Ning.

ACS Applied Materials & Interfaces (2024), 16, 67587.

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98

Novel pseudo-hexagonal montmorillonite model and microsecond MD simulations of hydrate formation in mixed clay sediments with surface defects

Fengyi Mi, Jiangtao Pang, Wei Li, Othonas A. Moultos, Fulong Ning, and Thijs J. H. Vlugt.

Journal of Chemical Physics (2024) 161, 214703.

 PDF  SI  bib  GROMACS files

 

97

Computational Exploration of Adsorption-Based Hydrogen Storage in Mg-Alkoxide Functionalized Covalent-Organic Frameworks (COFs): Force-Field and Machine Learning Models

Yu Chen, Guobin Zhao, Sunghyun Yoon, Parsa Habibi, Chang Seop Hong, Song Li, Othonas A. Moultos, Poulumi Dey, Thijs J. H. Vlugt, and Yongchul G. Chung.

ACS Applied Materials & Interfaces (2024) 16, 61995.

 PDF  SI  bib  CIF files

 

96

Molecular Insights into the Microscopic Behavior of CO2 Hydrates in Oceanic Sediments: Implications for Carbon Sequestration

Fengyi Mi, Wei Li, Jiangtao Pang, Othonas A. Moultos, Fulong Ning, and Thijs J.H. Vlugt.

Journal of Physical Chemistry C (2024) 128, 18588.

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95

Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement

H. Mert. Polat, Felipe M. Coelho, Thijs J. H. Vlugt, Luís Fernando Mercier Franco, Ioannis N. Tsimpanogiannis, and Othonas A. Moultos.

Journal of Chemical & Engineering Data (2024) 69, 3296.

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94

Solubilities and Self-Diffusion Coefficients of Light n‑Alkanes in NaCl Solutions at the Temperature Range (278.15−308.15) K and Pressure Range (1−300) bar and Thermodynamics Properties of Their Corresponding Hydrates at (150−290) K and (1−7000) bar

Bin Fang, Parsa Habibi, Othonas A. Moultos, Tao Lü, Fulong Ning, and Thijs J. H. Vlugt.

Journal of Chemical & Engineering Data (2024) 69, 3330.

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93

Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study

Parsa Habibi, Poulumi Dey, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Chemical Physics (2024) 161, 054304.

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92

Mutual Diffusivities of Mixtures of Carbon Dioxide and Hydrogen and Their Solubilities in Brine: Insight from Molecular Simulations

Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A. Moultos, and Thijs J. H. Vlugt.

Industrial & Engineering Chemistry Research (2024) 63, 10456.

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91

Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields

Parsa Habibi, H. Mert Polat, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Physical Chemistry Letters (2024) 15, 4477.

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90

Ultrasound enhanced diffusion in hydrogels: An experimental and non-equilibrium molecular dynamics study

Sebastian E. N. Price, Caroline Einen, Othonas A. Moultos, Thijs J. H. Vlugt, Catharina de Lange Davies, Erika Eiser, and Anders Lervik.

Journal of Chemical Physics (2024) 160, 154906.

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89

Scaling towards the critical point in the combined reaction/Gibbs ensemble

H. Mert Polat, Silvia Lasala, Frédérick de Meyer, Céline Houriez, Othonas A. Moultos, and Thijs J.H. Vlugt.

Fluid Phase Equilibria (2024) 582, 114084.

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88

Application of thermodynamics at different scales to describe the behaviour of fast reacting binary mixtures in vapour-liquid equilibrium

Silvia Lasala, Konstantin Samukov, H. Mert Polat, Véronique Lachet, Olivier Herbinet, Romain Privat, Jean-Noël Jaubert, Othonas A. Moultos, Kevin De Ras, and Thijs J. H. Vlugt.

Chemical Engineering Journal (2024) 483, 148961.

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87

Interfacial tensions, solubilities, and transport properties of the H2/H2O/NaCl System: A molecular dynamics simulation study

W. A. van Rooijen, P. Habibi, K. Xu, T. J. H. Vlugt, Hadi Hajibeygi, and Othonas A. Moultos.

Journal of Chemical & Engineering Data (2024) 69, 307.

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86

Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method

Thejas Hulikal Chakrapani, Hadi Hajibeygi, Othonas A. Moultos, and Thijs J. H. Vlugt.

Journal of Chemical Theory and Computation (2024) 20, 333.

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85

Microscopic insights into poly- and mono-crystalline methane hydrate dissociation in Na-montmorillonite pores at static and dynamic fluid conditions

Bin Fang, Tao Lü, Wei Li, Othonas A. Moultos, Thijs J. H. Vlugt, and Fulong Ning.

Energy (2024) 288, 129755.

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84

Predictive model for the intra-diffusion coefficients of H2 and O2 in vapour H2O based on data from molecular dynamics simulations

Othonas A. Moultos and Ioannis N. Tsimpanogiannis.

Molecular Physics (2023) 121, e2211889.

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83

Water diffusion mechanisms in bitumen studied through molecular dynamics simulations

Lili Ma, Hirad S. Salehi, Ruxin Jing, Sandra Erkens, Thijs J. H. Vlugt, Othonas A. Moultos, Michael L. Greenfield, and Aikaterini Varveri.

Construction and Building Materials (2023) 409, 133828.

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82

Transient modelling of a multi-cell alkaline electrolyzer for gas crossover and safe system operation

Silvestros Oikonomidis, Mahinder Ramdin, Othonas A. Moultos, Albert Bos, Thijs J. H. Vlugt, and Ahmadreza Rahbari.

International Journal of Hydrogen Energy (2023) 48, 34210.

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81

The dilatable membrane of oleosomes (lipid droplets) allows their in vitro resizing and triggered release of lipids

Eleni Ntone, Benjamin Rosenbaum, Simha Sridharan, Stan B. J. Willems, Othonas A. Moultos, Thijs J. H. Vlugt, Marcel B. J. Meinders, Leonard M. C. Sagis, Johannes H. Bitter, and Constantinos V. Nikiforidis.

Soft Matter (2023) 19, 6355.

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80

Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study

H. Mert Polat, Casper van der Geest, Frédérick de Meyer, Céline Houriez, Thijs J.H. Vlugt, and Othonas A. Moultos.

Fluid Phase Equilibria (2023) 575, 113913.

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79

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property

Samuel Blazquez, Jose L. F. Abascal, Jelle Lagerweij, Parsa Habibi, Poulumi Dey, Thijs J. H. Vlugt, Othonas A. Moultos, and Carlos Vega.

Journal of Chemical Theory and Computation (2023) 19, 5380.

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78

Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4)

Parsa Habibi, Julien R. T. Postma, Johan T. Padding, Poulumi Dey, Thijs J. H. Vlugt, and Othonas A. Moultos.

Industrial & Engineering Chemistry Research (2023) 62, 11992.

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77

Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering

Christos Gioldasis, Apostolos Gkamas, Othonas A. Moultos, and Costas Vlahos.

Polymers (2023) 15, 3024.

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76

Carbonation in Low-Temperature CO2 Electrolyzers: Causes, Consequences, and Solutions

Mahinder Ramdin, Othonas A. Moultos, Leo J. P. van den Broeke, Prasad Gonugunta, Peyman Taheri, and Thijs J. H. Vlugt.

Industrial & Engineering Chemistry Research (2023) 62, 6843.

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75

Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software

H. Mert Polat, Frédérick de Meyer, Céline Houriez, Othonas A. Moultos, and Thijs J. H. Vlugt.

Journal of Chemical Theory and Computation (2023) 19, 2616.

 PDF  SI  bib  CasPy source code

 

74

Effects of nanobubbles on methane hydrate dissociation: A molecular simulation study

Bin Fang, Othonas A. Moultos, Tao Lü, Jiaxin Sun, Zhichao Liu, Fulong Ning, and Thijs J. H. Vlugt.

Fuel (2023) 345, 128230.

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73

Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study

H. Mert Polat, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Othonas A. Moultos, and Thijs J. H. Vlugt.

Fluid Phase Equilibria (2023) 564, 113587.

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72

A New Force Field for OH− for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions

Parsa Habibi, Ahmadreza Rahbari, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Physical Chemistry B (2022) 126, 9376.

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71

Solubility of CO2 in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study

Dominika O. Wasik, H. Mert Polat, Mahinder Ramdin, Othonas A. Moultos, Sofia Calero, and Thijs J. H. Vlugt.

Journal of Physical Chemistry C (2022) 126, 19424.

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70

A review on nature-inspired gating membranes: From concept to design and applications

Hanieh Bazyar, Othonas A. Moultos, and Rob G. H. Lammertink.

The Journal of Chemical Physics (2022) 157, 144704.

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69

Electrochemical Reduction of CO2 to Oxalic Acid: Experiments, Process Modeling, and Economics

Vera Boor, Jeannine E. B. M. Frijns, Elena Perez-Gallent, Erwin Giling, Antero T. Laitinen, Earl L. V. Goetheer, Leo J. P. van den Broeke, Ruud Kortlever, Wiebren de Jong, Othonas A. Moultos, Thijs J. H. Vlugt, and Mahinder Ramdin.

Industrial & Engineering Chemistry Research (2022) 61, 14837.

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68

Is Stokes-Einstein relation valid for the description of intra-diffusivity of hydrogen and oxygen in liquid water?

Ioannis N. Tsimpanogiannis and Othonas A. Moultos.

Fluid Phase Equilibria (2022) 563, 113568.

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67

Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study

Parsa Habibi, Tijin HG Saji, Thijs JH Vlugt, Othonas A. Moultos, and Poulumi Dey.

Applied Surface Science (2022) 603, 154323.

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66

Solubilities and Transport Properties of CO2, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate

Noura Dawass, Jilles Langeveld, Mahinder Ramdin, Elena Pérez-Gallent, Angel A. Villanueva, Erwin J. M. Giling, Jort Langerak, Leo J. P. van den Broeke, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Physical Chemistry B (2022) 126, 3572.

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65

Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics

Ahmadreza Rahbari, Remco Hartkamp, Othonas A. Moultos, Albert Bos, Leo J. P. van den Broeke, Mahinder Ramdin, David Dubbeldam, Alexey V. Lyulin, and Thijs J. H. Vlugt.

Journal of Physical Chemistry C (2022) 126, 8121.

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64

Electroreduction of CO2/CO to C2 Products: Process Modeling, Downstream Separation, System Integration, and Economic Analysis

Mahinder Ramdin, Bert De Mot, Andrew R. T. Morrison, Tom Breugelmans, Leo J. P. van den Broeke, J. P. Martin Trusler, Ruud Kortlever, Wiebren de Jong, Othonas A. Moultos, Penny Xiao, Paul A. Webley, and Thijs J. H. Vlugt.

Industrial & Engineering Chemistry Research (2021) 60, 17862.

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63

Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water

Hirad S. Salehi, Othonas A. Moultos, and Thijs J. H. Vlugt.

Journal of Physical Chemistry B (2021) 125, 12303.

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62

Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation

Hirad S. Salehi, H. Mert Polat, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Chemical Physics (2021) 144, 114504.

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61

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

Parsa Habibi, Thijs J. H. Vlugt, Poulumi Dey, and Othonas A. Moultos.

ACS Applied Materials & Interfaces (2021) 13, 43233.

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60

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

H. Mert Polat, Hirad S. Salehi, Remco Hens, Dominika O. Wasik, Ahmadreza Rahbari, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Sofia Calero, David Dubbeldam, Othonas A. Moultos, and Thijs J. H. Vlugt.

Journal of Chemical Information and Modeling (2021) 61, 3752.

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59

Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations

Ioannis N. Tsimpanogiannis, Samadarshi Maity, Alper T. Celebi, and Othonas A. Moultos.

Journal of Chemical & Engineering Data (2021) 66, 3226.

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58

How sensitive are physical properties of choline chloride–urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood–Buff theory

Alper T. Celebi, Noura Dawass, Othonas A. Moultos, and Thijs J. H. Vlugt.

The Journal of Chemical Physics (2021) 154, 184502.

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57

Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen

Ahmadreza Rahbari, Julio C. Garcia-Navarro, Mahinder Ramdin, Leo J. P. van den Broeke, Othonas A. Moultos, David Dubbeldam, and Thijs J. H. Vlugt.

Journal of Chemical & Engineering Data (2021) 66, 2071.

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56

Thermodynamic, transport, and structural properties of hydrophobic deep eutectic solvents composed of tetraalkylammonium chloride and decanoic acid

Hirad S. Salehi, Alper T. Celebi, Thijs J. H. Vlugt, and Othonas A. Moultos.

The Journal of Chemical Physics (2021) 154, 144502.

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55

The effect of hydrogen content and yield strength on the distribution of hydrogen in steel: a diffusion coupled micromechanical FEM study

Abdelrahman Hussein, Alfons H.M.Krom, Poulumi Dey, Gagus K. Sunnardianto, Othonas A. Moultos, and Carey L. Walters.

Acta Materialia (2021) 209, 116799.

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54

In Silico Screening of Zeolites for High-Pressure Hydrogen Drying

Máté Erdős, Daan F. Geerdink, Ana Martin-Calvo, Evgeny A. Pidko, Leo J. P. van den Broeke, Sofia Calero, Thijs J. H. Vlugt, and Othonas A. Moultos.

ACS Applied Materials & Interfaces (2021) 13, 8383.

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53

Thermal conductivity of aqueous solutions of reline, ethaline, and glyceline deep eutectic solvents; a molecular dynamics simulation study

Alper T. Celebi, Thijs J. H. Vlugt, and Othonas A. Moultos.

Molecular Physics (2021) 119, e1876263.

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52

Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation

Noura Dawass, Ricardo R. Wanderley, Mahinder Ramdin, Othonas A. Moultos, Hanna K. Knuutila, and Thijs J. H. Vlugt.

Journal of Chemical & Engineering Data (2021) 66, 524.

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51

Efficient hydrogen storage in defective graphene and its mechanical stability: A combined density functional theory and molecular dynamics simulation study

Gagus Ketut Sunnardianto, George Bokas, Abdelrahman Hussein, Carey Walters, Othonas A. Moultos, and Poulumi Dey.

International Journal of Hydrogen Energy (2021) 46, 5485.

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50

Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study

Máté Erdős, Michalis Frangou, Thijs J. H. Vlugt, and Othonas A. Moultos.

Fluid Phase Equilibria (2021) 528, 112842.

 PDF  SI  bib  GROMACS files

 

49

Artificial intelligence and thermodynamics help solving arson cases

Sander Korver, Eva Schouten, Othonas A. Moultos, Peter Vergeer, Michiel M. P. Grutters, Leo J. C. Peschier, Thijs J. H. Vlugt, and Mahinder Ramdin.

Scientific Reports (2020) 10, 20502.

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48

Recent advances in the continuous fractional component Monte Carlo methodology

Ahmadreza. Rahbari, Remco Hens, Mahinder Ramdin, Othonas A. Moultos, David Dubbeldam, and Thijs J. H. Vlugt.

Molecular Simulation (2020) 47, 804.

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47

Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

Ahmadreza Rahbari, Tyler R. Josephson, Yangzesheng Sun, Othonas A. Moultos, David Dubbeldam, J. Ilja Siepmann, Thijs J. H. Vlugt.

Fluid Phase Equilibria (2020) 523, 112785.

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46

Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

Alper T. Celebi, Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt, and Othonas A. Moultos.

Molecular Simulation (2020) 47, 831.

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45

Computation of gas solubilities in choline chloride urea and choline chloride ethylene glycol deep eutectic solvents using Monte Carlo simulations

Hirad S. Salehi, Remco Hens, Othonas A. Moultos, and Thijs J. H. Vlugt.

Journal of Molecular Liquids (2020) 316, 113729.

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44

Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation

Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Chemical Theory and Computation (2020) 16, 3799.

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43

Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method

Remco Hens, Ahmadreza Rahbari, Sebastián Caro-Ortiz, Noura Dawass, Máté Erdős, Ali Poursaeidesfahani, Hirad S. Salehi, Alper T. Celebi, Mahinder Ramdin, Othonas A. Moultos, David Dubbeldam, and Thijs J. H. Vlugt.

Journal of Chemical Information and Modeling (2020) 60, 2678.

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42

Kirkwood-Buff Integrals Using Molecular Simulation: Estimation of Surface Effects

Noura Dawass, Peter Krüger, Sondre K. Schnell, Othonas A. Moultos, Ioannis G. Economou, Thijs J. H. Vlugt, and Jean-Marc Simon.

Nanomaterials (2020) 10, 771.

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41

Two-Phase Equilibrium Conditions in Nanopores

Michael T. Rauter, Olav Galteland, Máté Erdős, Othonas A. Moultos, Thijs J. H. Vlugt, Sondre K. Schnell, Dick Bedeaux, and Signe Kjelstrup.

Nanomaterials (2020) 10, 608.

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40

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

Ahmadreza Rahbari, Remco Hens, Othonas A. Moultos, David Dubbeldam, and Thijs J. H. Vlugt.

Journal of Chemical Theory and Computation (2020) 16, 1757.

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39

Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures

Máté Erdős, Olav Galteland, Dick Bedeaux, Signe Kjelstrup, Othonas A. Moultos, and Thijs J. H. Vlugt.

Nanomaterials (2020) 10, 293.

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38

The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms: An experimental and Monte Carlo simulation study

Nan Jiang, Máté Erdős, Othonas A. Moultos, Ran Shang, Thijs J. H. Vlugt, Sebastiaan G. J. Heijman, and Luuk C. Rietveld.

Chemical Engineering Journal (2020) 389, 123968.

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37

Inclusion Complexation of Organic Micropollutants with β‐Cyclodextrin

Máté Erdős, Remco Hartkamp, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Physical Chemistry B (2020) 124, 1218.

 PDF  SI  bib  GROMACS files

 

36

On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

Max F. Döpke, Othonas A. Moultos, and Remco Hartkamp.

Journal of Chemical Physics (2020) 152, 024501.

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35

On the validity of the Stokes–Einstein relation for various water force fields

Ioannis N. Tsimpanogiannis, Seyed Hossein Jamali, Ioannis G. Economou, Thijs J. H. Vlugt, and Othonas A. Moultos.

Molecular Physics (2020) 118, e1702729.

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34

Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations

Alper T. Celebi, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Physical Chemistry B (2019) 123, 11014.

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33

Large expert-curated database for benchmarking document similarity detection in biomedical literature search

Peter Brown, RELISH Consortium, and Yaoqi Zhou.

DATABASE (2019) 2019, baz085.

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32

Solubility of Water in Hydrogen at High Pressures: A Molecular Simulation Study

Ahmadreza Rahbari, Jeroen Brenkman, Remco Hens, Mahinder Ramdin, Leo J. P. van den Broeke, Rogier Schoon, Ruud Henkes, Othonas A. Moultos, and Thijs J. H. Vlugt.

Journal of Chemical & Engineering Data (2019) 64, 4103.

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31

Rayleigh-Brillouin light scattering spectra of CO2 from molecular dynamics

Seyed Hossein Jamali, Mariette de Groen, Othonas A. Moultos, Remco Hartkamp, Thijs J. H. Vlugt, Wim Ubachs, Willem van de Water.

Journal of Chemical Physics (2019) 151, 064201.

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30

Preferential Adsorption in Mixed Electrolytes Confined by Charged Amorphous Silica

Max F. Döpke, Johannes Lützenkirchen, Othonas A. Moultos, Bertrand Siboulet, Jean-François Dufrêche, Johan T. Padding, and Remco Hartkamp.

Journal of Physical Chemistry C (2019) 123, 16711.

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29

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

Hirad S. Salehi, Mahinder Ramdin, Thijs J. H. Vlugt, and Othonas A. Moultos.

Fluid Phase Equilibria (2019) 497, 10.

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28

OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS

Seyed Hossein Jamali, Ludger Wolff, Tim M. Becker, Mariëtte de Groen, Mahinder Ramdin, Remco Hartkamp, André Bardow, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Chemical Information and Modeling (2019) 59, 1290.

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27

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

Ioannis N. Tsimpanogiannis, Othonas A. Moultos, Luís F. M. Franco, Marcelle B. de M. Spera, Máté Erdős, and Ioannis G. Economou.

Molecular Simulation (2019) 45, 425.

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26

Modeling the Phase Equilibria of Asymmetric Hydrocarbon Mixtures Using Molecular Simulation and Equations of State

Ilias K. Nikolaidis, Ali Poursaeidesfahani, Zsolt Csaszar, Mahinder Ramdin, Thijs J. H. Vlugt, Ioannis G. Economou, and Othonas A. Moultos.

AIChE Journal (2018) 65, 792.

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25

Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics

Seyed Hossein Jamali, Remco Hartkamp, Christos Bardas, Jakob Söhl, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Chemical Theory and Computation (2018) 14, 5959.

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24

Prediction of Composition-Dependent Self-Diffusion Coefficients in Binary Liquid Mixtures: The Missing Link for Darken-Based Models

Ludger Wolff, Seyed Hossein Jamali, Tim M. Becker, Othonas A. Moultos, Thijs J. H. Vlugt, and André Bardow.

Industrial & Engineering Chemistry Research (2018) 57, 14784.

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23

Optimizing Nonbonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics

Seyed Hossein Jamali, Thijs van Westen, Othonas A. Moultos, and Thijs J. H. Vlugt.

Journal of Chemical Theory and Computation (2018) 14, 6690.

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22

In Silico Screening of Metal–Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers

Máté Erdős, Martijn F. de Lange, Freek Kapteijn, Othonas A. Moultos, and Thijs J. H. Vlugt.

ACS Applied Materials & Interfaces (2018) 10, 27074.

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21

Using clathrate hydrates for gas storage and gas-mixture separations: experimental and computational studies at multiple length scales

Ioannis N. Tsimpanogiannis, Joseph Costandy, Panagiotis Kastanidis, Sally El Meragawi, Vasileios K. Michalis, Nikolaos I. Papadimitriou, Stylianos N. Karozis, Nikolaos I. Diamantonis, Othonas A. Moultos, George E. Romanos, Athanassios K. Stubos, and Ioannis G. Economou.

Molecular Physics (2018) 116, 2041.

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20

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics

Seyed Hossein Jamali, Ludger Wolff, Tim M. Becker, André Bardow, Thijs J. H. Vlugt, and Othonas A. Moultos.

Journal of Chemical Theory and Computation (2018) 14, 2667.

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19

Computation of partial molar properties using continuous fractional component Monte Carlo

Ahmadreza Rahbari, Remco Hens, Ilias K. Nikolaidis, Ali Poursaeidesfahani, Mahinder Ramdin, Ioannis G. Economou, Othonas A. Moultos, David Dubbeldam, and Thijs J. H. Vlugt, .

Molecular Physics (2018) 116, 3331.

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18

Predictions of water/oil interfacial tension at elevated temperatures and pressures: A molecular dynamics simulation study with biomolecular force fields

Konstantinos D. Papavasileiou, Othonas A. Moultos, Ioannis G. Economou.

Fluid Phase Equilibria (2018) 476, 30.

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17

Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane

Othonas A. Moultos, Ioannis N. Tsimpanogiannis, Athanassios Z. Panagiotopoulos, J. P. Martin Trusler, and Ioannis G. Economou.

Journal of Physical Chemistry B (2016) 120, 12890.

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16

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water

Hao Jiang, Othonas A. Moultos, Ioannis G. Economou, and Athanassios Z. Panagiotopoulos.

Journal of Physical Chemistry B (2016) 120, 12358.

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15

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

Othonas A. Moultos, Yong Zhang, Ioannis N. Tsimpanogiannis, Ioannis G. Economou, Edward J. Maginn.

Journal of Chemical Physics (2016) 145, 074109.

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14

Gaussian-Charge Polarizable and Nonpolarizable Models for CO2

Hao Jiang, Othonas A. Moultos, Ioannis G. Economou, and Athanassios Z. Panagiotopoulos.

Journal of Physical Chemistry B (2016) 120, 984.

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13

Molecular dynamics simulations of the diffusion coefficients of light n-alkanes in water over a wide range of temperature and pressure

Vasileios K. Michalis, Othonas A. Moultos, Ioannis N. Tsimpanogiannis, and Ioannis G. Economou.

Fluid Phase Equilibria (2016) 407, 236.

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12

Self-diffusion coefficients of the binary (H2O + CO2) mixture at high temperatures and pressures

Othonas A. Moultos, Ioannis N. Tsimpanogiannis, Athanassios Z. Panagiotopoulos, and Ioannis G. Economou.

The Journal of Chemical Thermodynamics (2016) 93, 424.

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11

Entropic effects, shape, and size of mixed micelles formed by copolymers with complex architectures

Andreas Kalogirou, Leonidas N. Gergidis, Othonas Moultos, and Costas Vlahos.

Physical Review E (2015) 92, 052601.

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10

Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields

Hao Jiang, Zoltan Mester, Othonas A. Moultos, Ioannis N. Tsimpanogiannis, and Athanassios Z. Panagiotopoulos.

Journal of Chemical Theory and Computation (2015) 11, 3802.

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9

Atomistic molecular dynamics simulations of H2O diffusivity in liquid and supercritical CO2

Othonas A. Moultos, Gustavo A. Orozco, Ioannis N. Tsimpanogiannis, Athanassios Z. Panagiotopoulos, and Ioannis G. Economou.

Molecular Physics (2015) 113, 2805.

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8

Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system

Gustavo A. Orozco, Othonas Moultos, Ioannis G. Economou, and Athanassios Z. Panagiotopoulos.

The Journal of Chemical Physics (2014) 141, 234507.

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7

Entropic Effects in Mixed Micelles Formed by Star/Linear and Star/Star AB Copolymers

Othonas Moultos, Leonidas N. Gergidis, Andreas Kalogirou, and Costas Vlahos.

Journal of Polymer Science, Part B: Polymer Physics (2014) 53, 442.

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6

Micellization Properties of Θ‑Shaped, Figure-Eight-Shaped and Linked Rings Copolymers

Andreas Kalogirou, Othonas A. Moultos, Leonidas N. Gergidis, and Costas Vlahos.

Macromolecules (2014) 47, 5851.

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5

Atomistic Molecular Dynamics Simulations of CO2 Diffusivity in H2O for a Wide Range of Temperatures and Pressures

Othonas A. Moultos, Ioannis N. Tsimpanogiannis, Athanassios Z. Panagiotopoulos, and Ioannis G. Economou.

Journal of Physical Chemistry B (2014) 118, 5532.

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4

Self-Assembly Behavior of Thermoresponsive Bis-Solvophilic Linear Block Terpolymers: A Simulation Study

Othonas Moultos, Leonidas N. Gergidis, and Costas Vlahos.

Macromolecules (2012) 45, 2570.

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3

Brownian Dynamics Simulations on the Self-Assembly Behavior of AB Hybrid Dendritic−Star Copolymers

Costas Georgiadis, Othonas Moultos, Leonidas N. Gergidis, and Costas Vlahos.

Langmuir (2011) 27, 835.

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2

Brownian Dynamics Simulations on Self-Assembly Behavior of H-Shaped Copolymers and Terpolymers

Othonas Moultos, Leonidas N. Gergidis, and Costas Vlahos.

Macromolecules (2010) 43, 6903.

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1

Off lattice Monte Carlo simulations of AB hybrid dendritic star copolymers

Leonidas N. Gergidis, Othonas Moultos, Costas Georgiadis, Marios Kosmas, and Costas Vlahos.

Polymer (2009) 50, 328.

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