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Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line

The Journal of chemical physics, 2015-03, Vol.142 (12), p.124505-124505

2015

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Harmonisation of in-silico next-generation sequencing based methods for diagnostics and surveillance

Scientific reports, 2022-08, Vol.12 (1), p.14372-14372, Article 14372

2022

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Transferable SAFT-VR Models for the Calculation of the Fluid Phase Equilibria in Reactive Mixtures of Carbon Dioxide, Water, and n-Alkylamines in the Context of Carbon Capture

The journal of physical chemistry. B, 2011-06, Vol.115 (25), p.8155-8168

2011

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Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach

The journal of physical chemistry. B, 2015-11, Vol.119 (44), p.14288-14302

2015

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Computational study of the interplay between intermolecular interactions and CO2 orientations in type I hydrates

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (4), p.3384-3393

2017

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An Examination of the Ternary Methane + Carbon Dioxide + Water Phase Diagram using the SAFT-VR Approach

The journal of physical chemistry. B, 2011-08, Vol.115 (31), p.9604-9617

2011

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Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate

The Journal of chemical physics, 2024-04, Vol.160 (16)

2024

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Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates

The Journal of chemical physics, 2024-04, Vol.160 (16)

2024

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Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate

The Journal of chemical physics, 2024-04, Vol.160 (16)

2024

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Spread of mcr-1-carrying Enterobacteriaceae in sewage water from Spain

Journal of antimicrobial chemotherapy, 2017-04, Vol.72 (4), p.1050-1053

2017

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Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations

The Journal of chemical physics, 2023-03, Vol.158 (11), p.114505-114505

2023

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On interfacial tension calculation from the test-area methodology in the grand canonical ensemble

The Journal of chemical physics, 2012-03, Vol.136 (11), p.114707-114707-8

2012

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Interfacial properties of binary mixtures of square-well molecules from Monte Carlo simulation

The Journal of chemical physics, 2016-04, Vol.144 (15), p.154705-154705

2016

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Effect of dispersive long-range corrections to the pressure tensor: the vapour-liquid interfacial properties of the Lennard-Jones system revisited

The Journal of chemical physics, 2014-11, Vol.141 (18), p.184701-6269

2014

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Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

The Journal of chemical physics, 2015-09, Vol.143 (10), p.104706-104706

2015

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On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation

The Journal of chemical physics, 2016-04, Vol.144 (14), p.144702-144702

2016

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Determination of interfacial tension of binary mixtures from perturbative approaches

Molecular physics, 2015-05, Vol.113 (9-10), p.1217-1227

2015

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Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations

Molecular physics, 2018-11, Vol.116 (21-22), p.3417-3424

2018

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Computational study of the interplay between intermolecular interactions and CO 2 orientations in type I hydrates

Physical chemistry chemical physics : PCCP, 2017-01, Vol.19 (4), p.3384-3393

2017

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Universal scaling behaviour of surface tension of molecular chains

The Journal of chemical physics, 2012-07, Vol.137 (2), p.024702-024702

2012

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Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties

The Journal of chemical physics, 2014-03, Vol.140 (11), p.114705-114705

2014

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Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains

The Journal of chemical physics, 2012-08, Vol.137 (8), p.084706-084706

2012

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Prediction of Binary and Ternary Diagrams Using the Statistical Associating Fluid Theory (SAFT) Equation of State

Industrial & engineering chemistry research, 1998-02, Vol.37 (2), p.660-674

1998

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Study of the high pressure phase behaviour of CO2+n-alkane mixtures using the SAFT-VR approach with transferable parameters

Fluid phase equilibria, 2002-03, Vol.194-197, p.501-509

2002

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Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations

The Journal of chemical physics, 2001-09, Vol.115 (9), p.4355-4358

2001

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Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line

Harmonisation of in-silico next-generation sequencing based methods for diagnostics and surveillance

Transferable SAFT-VR Models for the Calculation of the Fluid Phase Equilibria in Reactive Mixtures of Carbon Dioxide, Water, and n-Alkylamines in the Context of Carbon Capture

Understanding the Phase Behavior of Tetrahydrofuran + Carbon Dioxide, + Methane, and + Water Binary Mixtures from the SAFT-VR Approach

Computational study of the interplay between intermolecular interactions and CO2 orientations in type I hydrates

An Examination of the Ternary Methane + Carbon Dioxide + Water Phase Diagram using the SAFT-VR Approach

Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate

Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates

Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate

Spread of mcr-1-carrying Enterobacteriaceae in sewage water from Spain

Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations

On interfacial tension calculation from the test-area methodology in the grand canonical ensemble

Interfacial properties of binary mixtures of square-well molecules from Monte Carlo simulation

Effect of dispersive long-range corrections to the pressure tensor: the vapour-liquid interfacial properties of the Lennard-Jones system revisited

Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation

Determination of interfacial tension of binary mixtures from perturbative approaches

Adsorption and interfacial phenomena of a Lennard-Jones fluid adsorbed in slit pores: DFT and GCMC simulations

Computational study of the interplay between intermolecular interactions and CO 2 orientations in type I hydrates

Universal scaling behaviour of surface tension of molecular chains

Effect of molecular flexibility of Lennard-Jones chains on vapor-liquid interfacial properties

Vapor-liquid interfacial properties of rigid-linear Lennard-Jones chains

Prediction of Binary and Ternary Diagrams Using the Statistical Associating Fluid Theory (SAFT) Equation of State

Study of the high pressure phase behaviour of CO2+n-alkane mixtures using the SAFT-VR approach with transferable parameters

Improved vapor–liquid equilibria predictions for Lennard-Jones chains from the statistical associating fluid dimer theory: Comparison with Monte Carlo simulations

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