- document
-
Jamali, S.H. (author), Wolff, Ludger (author), Becker, T. (author), de Groen, M. (author), Ramdin, M. (author), Hartkamp, Remco (author), Bardow, André (author), Vlugt, T.J.H. (author), Moultos, O. (author)We present a new plugin for LAMMPS for on-the-fly computation of transport properties (OCTP) in equilibrium molecular dynamics. OCTP computes the self- and Maxwell-Stefan diffusivities, bulk and shear viscosities, and thermal conductivities of pure fluids and mixtures in a single simulation. OCTP is the first implementation in LAMMPS that...journal article 2019
- document
-
Poort, Jonah P. (author), Ramdin, M. (author), van Kranendonk, J. (author), Vlugt, T.J.H. (author)Vapor-liquid phase equilibrium —flash— calculations largely contribute to the total computation time of many process simulations. As a result, process simulations, especially dynamic ones, are limited in the amount of detail that can be included due to simulation time restrictions. In this work, artificial neural networks were investigated...journal article 2019
- document
-
Morrison, A.R.T. (author), van Beusekom, Vincent (author), Ramdin, M. (author), van den Broeke, L.J.P. (author), Vlugt, T.J.H. (author), de Jong, W. (author)In this work a model of an elevated pressure CO<sub>2</sub> electrolyzer producing primarily formate or formic acid is presented. It consists of three parts: A model of the bulk electrolyte, the diffusion layer, and the electrode surface. Data from the literature was used to validate both the bulk portion of the model, as well as the overall...journal article 2019
- document
-
Borra, C.R. (author), Vlugt, T.J.H. (author), Spooren, Jeroen (author), Nielsen, Peter (author), Yang, Y. (author), Offerman, S.E. (author)One of the main applications of ceria (CeO <sub>2</sub> ) is its use in glass polishing. About 16,000 tonnes of rare earth oxides, which is about 10% of total rare earth production, are used for polishing applications. The waste generated in glass polishing contains rare earths, along with other impurities. In this study, two different glass...journal article 2019
- document
-
Seyed Salehi, H. (author), Ramdin, M. (author), Moultos, O. (author), Vlugt, T.J.H. (author)The solubility parameter (SP) of a solvent is a key property that measures the polarity and quantifies the ‘like-dissolves-like’ principle, which is an important rule in chemistry for screening solvents for separation processes. It is challenging to experimentally obtain solubility parameters of non-volatile solvents like ionic liquids (ILs),...journal article 2019
- document
-
Rahbari, A. (author), Hens, R. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)The CFCMC simulation methodology considers an expanded ensemble to solve the problem of low insertion/deletion acceptance probabilities in open ensembles. It allows for a direct calculation of the chemical potential by binning of the coupling parameter λ and using the probabilities p(λ = 0) and p(λ = 1), which require extrapolation. Here, we...journal article 2019
- document
-
Luna-Triguero, Azahara (author), Sławek, A. (author), Huinink, H.P. (author), Vlugt, T.J.H. (author), Poursaeidesfahani, A. (author), Vicent-Luna, J.M. (author), Calero, S. (author)According to the European Commission, in 2016 the residential sector represented 25.4% of the final energy consumption. Heating and cooling in EU households account for 69.1% of the total energy consumption. The fraction of 84% for heating and cooling is still generated from fossil fuels, and only 16% is generated from renewable energy. To...journal article 2019
- document
-
Fang, Bin (author), Ning, Fulong (author), Ou, Wenjia (author), Wang, Dongdong (author), Zhang, Zhun (author), Yu, Yanjiang (author), Lu, Hongfeng (author), Wu, Jianyang (author), Vlugt, T.J.H. (author)Knowledge on the kinetics of gas hydrate dissociation in microporous sediments is very important for developing safe and efficient approaches to gas recovery from natural gas hydrate (NGH) deposits. Herein, molecular dynamics (MD) simulations are used to study the dissociation kinetics in microporous sediments. The hydrate phase occupies a...journal article 2019
- document
-
Nikolaidis, I. (author), Poursaeidesfahani, A. (author), Csaszar, Zsolt (author), Ramdin, M. (author), Vlugt, T.J.H. (author), Economou, Ioannis G. (author), Moultos, O. (author)Monte Carlo simulation (MC) is combined with equations of state (EoS) to develop a methodology for the calculation of the vapor–liquid equilibrium (VLE) of multicomponent hydrocarbon mixtures with high asymmetry. MC simulations are used for the calculation of the VLE of binary methane mixtures with long n-alkanes, for a wide range of...journal article 2019
- document
-
Dawass, N. (author), Krüger, Peter (author), Schnell, Sondre K. (author), Simon, Jean Marc (author), Vlugt, T.J.H. (author)The Kirkwood-Buff (KB) theory provides a rigorous framework to predict thermodynamic properties of isotropic liquids from the microscopic structure. Several thermodynamic quantities relate to KB integrals, such as partial molar volumes. KB integrals are expressed as integrals of RDFs over volume but can also be obtained from density...journal article 2019
- document
-
Ramdin, M. (author), Morrison, A.R.T. (author), de Groen, M. (author), van Haperen, M.C.H. (author), De Kler, Robert (author), van den Broeke, L.J.P. (author), Trusler, J. P.Martin (author), de Jong, W. (author), Vlugt, T.J.H. (author)A high pressure semicontinuous batch electrolyzer is used to convert CO<sub>2</sub> to formic acid/formate on a tin-based cathode using bipolar membranes (BPMs) and cation exchange membranes (CEMs). The effects of CO<sub>2</sub> pressure up to 50 bar, electrolyte concentration, flow rate, cell potential, and the two types of membranes on the...journal article 2019
- document
-
Caro Ortiz, S.A. (author), Hens, R. (author), Zuidema, Erik (author), Rigutto, Marcello (author), Dubbeldam, David (author), Vlugt, T.J.H. (author)This article explores how well vapor-liquid equilibria of pure components and binary mixtures of xylenes can be predicted using different force fields in molecular simulations. The accuracy of the Wolf method and the Ewald summation is evaluated. Monte Carlo simulations in the Gibbs ensemble are performed at conditions comparable to...journal article 2019
- document
-
Rahbari, A. (author), Hens, R. (author), Jamali, S.H. (author), Ramdin, M. (author), Dubbeldam, D. (author), Vlugt, T.J.H. (author)The combination of the TraPPE and OPLS/2016 force fields with five water models, TIP3P, SPC/E, OPC, TIP4P/2005 and TIP4P/EW was used to compute mixing enthalpies, excess chemical potentials and activity coefficients of water and methanol. Excess chemical potentials and activity coefficients were computed in an expanded version of the NPT...journal article 2019
- document
-
Celebi, A.T. (author), Vlugt, T.J.H. (author), Moultos, O. (author)Deep eutectic solvents (DESs) are a new generation of green solvents, which are considered an environmentally friendly alternative to ionic liquids and volatile organic compounds. The addition of controlled amounts of water to DESs has a significant effect on their microscopic structure and thus on their thermodynamic and transport properties...journal article 2019
- document
-
Wang, M. (author), Becker, T. (author), Schouten, Bob (author), Vlugt, T.J.H. (author), Infante Ferreira, C.A. (author)To use high-temperature waste heat generated by diesel engines for onboard refrigeration of fishing vessels, an ammonia-based double-effect vapor absorption refrigeration cycle is proposed. Non-volatile ionic liquids are applied as absorbents in the double-effect absorption system. In comparison to systems using ammonia/water fluid, the...journal article 2018
- document
-
Dawass, N. (author), Krüger, Peter (author), Simon, JM (author), Vlugt, T.J.H. (author)The Kirkwood–Buff (KB) theory provides an important connection between microscopic density fluctuations in liquids and macroscopic properties. Recently, Krüger et al. derived equations for KB integrals for finite subvolumes embedded in a reservoir. Using molecular simulation of finite systems, KB integrals can be computed either from density...journal article 2018
- document
-
Jamali, S.H. (author), Wolff, L.W.M. (author), Becker, T. (author), Bardow, André (author), Vlugt, T.J.H. (author), Moultos, O. (author)Molecular Dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard-Jones systems. A strong dependency of computed diffusivities on the system size was observed. Computed diffusivities were found to increase with the...journal article 2018
- document
-
Bazhenov, Stepan (author), Malakhov, Alexander (author), Bakhtin, Danila (author), Khotimskiy, Valery (author), Bondarenko, Galina (author), Volkov, Vladimir (author), Ramdin, M. (author), Vlugt, T.J.H. (author), Volkov, Alexey (author)In this study, the gas-liquid membrane contactor was considered for regeneration of the room-temperature ionic liquids (RTIL) that can be used as physical solvents for carbon dioxide capture process at elevated pressures. Poly[1-(trimethylsilyl)-1-propyne] (PTMSP) was selected as a membrane material due to its high mass transport...journal article 2018
- document
-
Becker, T. (author), Wang, M. (author), Kabra, Abhishek (author), Jamali, S.H. (author), Ramdin, M. (author), Dubbeldam, D. (author), Infante Ferreira, C.A. (author), Vlugt, T.J.H. (author)For absorption refrigeration, it has been shown that ionic liquids have the potential to replace conventional working pairs. Due to the huge number of possibilities, conducting lab experiments to find the optimal ionic liquid is infeasible. Here, we provide a proof-of-principle study of an alternative computational approach. The required...journal article 2018
- document
-
Molecular simulation of vapor-liquid equilibria using the Wolf method for electrostatic interactionsHens, R. (author), Vlugt, T.J.H. (author)The applicability of the Wolf method for calculating electrostatic interactions is verified for simulating vapor-liquid equilibria of hydrogen sulfide, methanol, and carbon dioxide. Densities, chemical potentials, and critical properties are obtained with Monte Carlo simulations using the Continuous Fractional Component version of the Gibbs...journal article 2018