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2020

A hybrid resorption-compression heat transformer for energy storage and upgrade with a large temperature lift

Jiang, L., Wang, R. Q., Tao, X. & Roskilly, A. P., 2020, In : Applied Energy. 280, 12 p., 115910.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
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2 Downloads (Pure)

Direct Water Injection in Catholyte-Free Zero-Gap Carbon Dioxide Electrolyzers

De Mot, B., Ramdin, M., Hereijgers, J., Vlugt, T. J. H. & Breugelmans, T., 2020, In : ChemElectroChem. 7, 18, p. 3839-3843

Research output: Contribution to journalArticleScientificpeer-review

Experimental investigation of absorption in upward and downward flow of NH3-CO2-H2O in a mini-channel heat exchanger

Shi, L., Gudjonsdottir, V. & Infante Ferreira, C. A., 2020, In : International Journal of Heat and Mass Transfer. 152, 14 p., 119483.

Research output: Contribution to journalArticleScientificpeer-review

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

Celebi, A. T., Jamali, S. H., Bardow, A., Vlugt, T. J. H. & Moultos, O. A., 1 Sep 2020, In : Molecular Simulation. 16 p.

Research output: Contribution to journalArticleScientificpeer-review

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1 Citation (Scopus)
2 Downloads (Pure)
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3 Citations (Scopus)
3 Downloads (Pure)

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

Erdös, M., Galteland, O., Bedeaux, D., Kjelstrup, S., Moultos, O. & Vlugt, T., 2020, In : Nanomaterials . 10, 2, 12 p., 293.

Research output: Contribution to journalArticleScientificpeer-review

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Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin

Erdös, M., Hartkamp, R., Vlugt, T. J. H. & Moultos, O. A., 2020, In : Journal of Physical Chemistry B. 124, 7, p. 1218-1228

Research output: Contribution to journalArticleScientificpeer-review

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1 Citation (Scopus)
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Isobaric vapor-liquid equilibrium data of binary systems containing 2-ethoxyethanol, 2-ethoxyethyl acetate, and toluene

Parsana, V. M., Parekh, U., Dabke, S. P., Ziniya, K., Joshi, K., Vlugt, T. J. H. & Ramdin, M., 2020, In : Journal of Chemical and Engineering Data. 65, 10, p. 4798-4804

Research output: Contribution to journalArticleScientificpeer-review

Kirkwood–buff integrals using molecular simulation: Estimation of surface effects

Dawass, N., Krüger, P., Schnell, S. K., Moultos, O. A., Economou, I. G., Vlugt, T. J. H. & Simon, J. M., 2020, In : Nanomaterials. 10, 4, 18 p., 771.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
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Mechanical Response of Nanocrystalline Ice-Contained Methane Hydrates: Key Role of Water Ice

Cao, P., Ning, F., Wu, J., Cao, B., Li, T., Sveinsson, H. A., Liu, Z., Vlugt, T. J. H. & Hyodo, M., 2020, In : ACS applied materials & interfaces. 12, 12, p. 14016-14028

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1 Citation (Scopus)
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3 Citations (Scopus)
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Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

Rahbari, A., Josephson, T. R., Sun, Y., Moultos, O. A., Dubbeldam, D., Siepmann, J. I. & Vlugt, T. J. H., 2020, In : Fluid Phase Equilibria. 523, 8 p., 112785.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
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NH3 condensation in a plate heat exchanger: Experimental investigation on flow patterns, heat transfer and frictional pressure drop

Tao, X., Dahlgren, E., Leichsenring, M. & Infante Ferreira, C. A., 2020, In : International Journal of Heat and Mass Transfer. 151, 11 p., 119374.

Research output: Contribution to journalArticleScientificpeer-review

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1 Citation (Scopus)
45 Downloads (Pure)
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On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

Döpke, M., Moultos, O. & Hartkamp, R., 2020, In : Journal of Chemical Physics. 152, 2, 14 p., 024501.

Research output: Contribution to journalArticleScientificpeer-review

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

Tsimpanogiannis, I. N., Jamali, S. H., Economou, I. G., Vlugt, T. J. H. & Moultos, O. A., 2020, In : Molecular Physics. 118, 9-10, 11 p., e1702729.

Research output: Contribution to journalArticleScientificpeer-review

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3 Citations (Scopus)
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Role of surface carboxylate deposition on the deactivation of cobalt on titania Fischer-Tropsch catalysts

Gonugunta, P., Dugulan, A. I., Bezemer, G. L. & Brück, E., 2020, In : Catalysis Today.

Research output: Contribution to journalArticleScientificpeer-review

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Stress Relaxation above and below the Jamming Transition

Saitoh, K., Hatano, T., Ikeda, A. & Tighe, B. P., 2020, In : Physical Review Letters. 124, 11, 5 p., 118001.

Research output: Contribution to journalArticleScientificpeer-review

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Technical and economic analysis of wet compression–resorption heat pumps

Gudjonsdottir, V. & Infante Ferreira, C. A., 2020, In : International Journal of Refrigeration. 117, p. 140-149

Research output: Contribution to journalArticleScientificpeer-review

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8 Downloads (Pure)
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5 Citations (Scopus)
42 Downloads (Pure)

Two-phase equilibrium conditions in nanopores

Rauter, M. T., Galteland, O., Erdős, M., Moultos, O. A., Vlugt, T. J. H., Schnell, S. K., Bedeaux, D. & Kjelstrup, S., 2020, In : Nanomaterials. 10, 4, 17 p., 608.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
17 Downloads (Pure)
2019

A minimal-length approach unifies rigidity in underconstrained materials

Merkel, M., Baumgarten, K., Tighe, B. P. & Manning, M. L., 2019, In : Proceedings of the National Academy of Sciences of the United States of America. 116, 14, p. 6560-6568

Research output: Contribution to journalArticleScientificpeer-review

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13 Citations (Scopus)
34 Downloads (Pure)
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4 Citations (Scopus)
171 Downloads (Pure)

Characterization and feasibility studies on complete recovery of rare earths from glass polishing waste

Borra, C. R., Vlugt, T. J. H., Spooren, J., Nielsen, P., Yang, Y. & Offerman, S. E., 2019, In : Metals. 9, 3, 11 p., 278.

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
79 Downloads (Pure)

Computing solubility parameters of deep eutectic solvents from Molecular Dynamics simulations

Seyed Salehi, H., Ramdin, M., Moultos, O. A. & Vlugt, T. J. H., 2019, In : Fluid Phase Equilibria. 497, p. 10-18

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)

Direct Air Capture of CO2 with an Amine Resin: A Molecular Modeling Study of the Deactivation Mechanism by CO2

Buijs, W., 2019, In : Industrial and Engineering Chemistry Research. 58, 32, p. 14705-14708

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
48 Downloads (Pure)

Direct Air Capture of CO2 with an Amine Resin: A Molecular Modeling Study of the Oxidative Deactivation Mechanism with O2

Buijs, W., 2019, In : Industrial and Engineering Chemistry Research. 58, 38, p. 17760-17767

Research output: Contribution to journalArticleScientificpeer-review

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1 Citation (Scopus)
34 Downloads (Pure)

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

Rahbari, A., Hens, R., Jamali, S. H., Ramdin, M., Dubbeldam, D. & Vlugt, T. J. H., 2019, In : Molecular Simulation. 45, 4-5, p. 336-350

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7 Citations (Scopus)
130 Downloads (Pure)

Enhancing the Water Capacity in Zr-Based Metal–Organic Framework for Heat Pump and Atmospheric Water Generator Applications

Luna-Triguero, A., Sławek, A., Huinink, H. P., Vlugt, T., Poursaeidesfahani, A., Vicent-Luna, J. M. & Calero, S., 2019, In : ACS Applied Nano Materials. 2, 5, p. 3050-3059

Research output: Contribution to journalArticleScientificpeer-review

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High-Performance Polybenzimidazole Membranes for Helium Extraction from Natural Gas

Wang, X., Shan, M., Liu, X., Wang, M., Doherty, C. M., Osadchii, D. & Kapteijn, F., 2019, In : ACS Applied Materials and Interfaces. 11, 22, p. 20098-20103

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High pressure electrochemical reduction of CO2 to formic acid/formate: A comparison between bipolar membranes and cation exchange membranes

Ramdin, M., Morrison, A. R. T., de Groen, M., van Haperen, R., De Kler, R., Van Den Broeke, L. J. P., Trusler, J. P. M., De Jong, W. & Vlugt, T. J. H., 2019, In : Industrial and Engineering Chemistry Research. 58, 5, p. 1834–1847

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20 Citations (Scopus)
840 Downloads (Pure)

High-Pressure Electrochemical Reduction of CO2 to Formic Acid/Formate: Effect of pH on the Downstream Separation Process and Economics

Ramdin, M., Morrison, A. R. T., De Groen, M., Van Haperen, R., De Kler, R., Irtem, E., Laitinen, A. T., Van Den Broeke, L. J. P., Breugelmans, T., Trusler, J. P. M., Jong, W. D. & Vlugt, T. J. H., 2019, In : Industrial and Engineering Chemistry Research. 58, 51, p. 22718-22740

Research output: Contribution to journalArticleScientificpeer-review

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3 Citations (Scopus)
37 Downloads (Pure)

Impact of MOF defects on the binary adsorption of CO 2 and water in UiO-66

Hossain, M. I., Cunningham, J. D., Becker, T. M., Grabicka, B. E., Walton, K. S., Rabideau, B. D. & Glover, T. G., 2019, In : Chemical Engineering Science. 203, p. 346-357

Research output: Contribution to journalArticleScientificpeer-review

19 Citations (Scopus)

Improving the accuracy of computing chemical potentials in CFCMC simulations

Rahbari, A., Hens, R., Dubbeldam, D. & Vlugt, T. J. H., 2019, In : Molecular Physics. 117, 23-24, p. 3493-3508

Research output: Contribution to journalArticleScientificpeer-review

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6 Citations (Scopus)
13 Downloads (Pure)

In-situ experimental investigation on the growth of aerosols along the absorption column in post combustion carbon capture

Harsha, S., Khakharia, P., Huizinga, A., Monteiro, J., Goetheer, E. & Vlugt, T., 2019, In : International Journal of Greenhouse Gas Control. 85, p. 86-99

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)

Jamming and irreversibility

Boschan, J., Luding, S. & Tighe, B. P., 2019, In : Granular Matter. 21, 3, 7 p., 58.

Research output: Contribution to journalArticleScientificpeer-review

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1 Citation (Scopus)
53 Downloads (Pure)

Kirkwood-Buff integrals from molecular simulation

Dawass, N., Krüger, P., Schnell, S. K., Simon, J. M. & Vlugt, T. J. H., 2019, In : Fluid Phase Equilibria. 486, p. 21-36

Research output: Contribution to journalArticleScientificpeer-review

12 Citations (Scopus)

Modeling the electrochemical conversion of carbon dioxide to formic acid or formate at elevated pressures

Morrison, A. R. T., van Beusekom, V., Ramdin, M., Van den Broeke, L., Vlugt, T. J. H. & de Jong, W., 2019, In : Journal of the Electrochemical Society. 166, 4, p. E77-E86

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1 Citation (Scopus)
108 Downloads (Pure)

Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

Nikolaidis, I. K., Poursaeidesfahani, A., Csaszar, Z., Ramdin, M., Vlugt, T. J. H., Economou, I. G. & Moultos, O. A., 2019, In : AIChE Journal. 65, 2, p. 792-803

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9 Citations (Scopus)
27 Downloads (Pure)

Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions

Caro-Ortiz, S., Hens, R., Zuidema, E., Rigutto, M., Dubbeldam, D. & Vlugt, T. J. H., 2019, In : Fluid Phase Equilibria. 485, p. 239-247

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)

Nonlocal Effects in Inhomogeneous Flows of Soft Athermal Disks

Saitoh, K. & Tighe, B. P., 2019, In : Physical Review Letters. 122, 18, 5 p., 188001.

Research output: Contribution to journalArticleScientificpeer-review

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3 Citations (Scopus)
65 Downloads (Pure)

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

Jamali, S. H., Wolff, L., Becker, T. M., De Groen, M., Ramdin, M., Hartkamp, R., Bardow, A., Vlugt, T. J. H. & Moultos, O. A., 2019, In : Journal of Chemical Information and Modeling. 59, 4, p. 1290-1294

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15 Citations (Scopus)
80 Downloads (Pure)
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25 Downloads (Pure)

Prediction of adsorption isotherms from breakthrough curves

Poursaeidesfahani, A., Andres-Garcia, E., de Lange, M., Torres-Knoop, A., Rigutto, M., Nair, N., Kapteijn, F., Gascon, J., Dubbeldam, D. & Vlugt, T. J. H., 2019, In : Microporous and Mesoporous Materials. 277, p. 237-244

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)

Preferential Adsorption in Mixed Electrolytes Confined by Charged Amorphous Silica

Döpke, M. F., Lützenkirchen, J., Moultos, O. A., Siboulet, B., Dufrêche, J. F., Padding, J. T. & Hartkamp, R., 2019, In : Journal of Physical Chemistry C. 123, 27, p. 16711-16720

Research output: Contribution to journalArticleScientificpeer-review

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2 Citations (Scopus)
51 Downloads (Pure)

Rayleigh-Brillouin light scattering spectra of CO2 from molecular dynamics

Jamali, S. H., de Groen, M., Moultos, O., Hartkamp, R., Vlugt, T., Ubachs, W. & van de Water, W., 2019, In : Journal of Chemical Physics. 151, 6, 7 p., 064201.

Research output: Contribution to journalArticleScientificpeer-review

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Solubility of water in hydrogen at high pressures: A molecular simulation study

Rahbari, A., Brenkman, J., Hens, R., Ramdin, M., Van Den Broeke, L. J. P., Schoon, R., Henkes, R., Moultos, O. A. & Vlugt, T. J. H., 2019, In : Journal of Chemical and Engineering Data. 64, 9, p. 4103-4115

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4 Citations (Scopus)
42 Downloads (Pure)

Solving vapor-liquid flash problems using artificial neural networks

Poort, J. P., Ramdin, M., van Kranendonk, J. & Vlugt, T. J. H., 2019, In : Fluid Phase Equilibria. 490, p. 39-47

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)