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Schrama, F.N.H. (author), Beunder, Elisabeth M. (author), Panda, Sourav K. (author), Visser, Hessel Jan (author), Moosavi-Khoonsari, Elmira (author), Hunt, Adam (author), Sietsma, J. (author), Boom, R. (author), Yang, Y. (author)The optimal hot metal desulphurisation (HMD) slag is defined as a slag with a sufficient sulphur removal capacity and a low apparent viscosity (η<sub>slag</sub>) which leads to low iron losses. In part I of this study, the fundamentals behind the optimal slag were discussed. In this part these fundamentals are explored by a Monte Carlo...journal article 2021
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Griessen, Ronald (author), Dam, B. (author)In many experimental investigations of thermodynamic equilibrium or kinetic properties of series of similar reactions it is found that the enthalpies and entropies derived from Van ′t Hoff or Arrhenius plots exhibit a strong linear correlation. The origin of this Enthalpy-Entropy compensation, which is strongly related to the coalescence...journal article 2021
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Kleerebezem, R. (author), Lücker, Sebastian (author)The cyclic nature of specific conversions in the nitrogen cycle imposes strict limitations to the conversions observed in nature and explains for example why anaerobic ammonium oxidation (anammox) bacteria can only use nitrite – and not nitrate – as electron acceptor in catabolism, and why nitrite is required as additional electron donor for...journal article 2021
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Wang, H. (author), Apostolidis, P. (author), Zhu, Jiqing (author), Liu, X. (author), Scarpas, Athanasios (author), Erkens, S. (author)Waste tire rubber has been incorporated into asphalt modification for decades due to its various benefits. There are two main mechanisms during bitumen–rubber interaction: rubber swelling and chemical degradation. This study surveys these two processes from the viewpoint of polymer science. The kinetics of rubber dissolution and...journal article 2020
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Single Quality Factor for Enthalpy-Entropy Compensation, Isoequilibrium and Isokinetic RelationshipsGriessen, Ronald (author), Boelsma, Christiaan (author), Schreuders, H. (author), Broedersz, Chase P. (author), Gremaud, Robin (author), Dam, B. (author)Enthalpy-entropy compensation (EEC) is very often encountered in chemistry, biology and physics. Its origin is widely discussed since it would allow, for example, a very accurate tuning of the thermodynamic properties as a function of the reactants. However, EEC is often discarded as a statistical artefact, especially when only a limited...journal article 2020
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Chen, Z. (author), Qu, Yingxia (author), Zeilstra, Christiaan (author), van der Stel, Jan (author), Sietsma, J. (author), Yang, Y. (author)Melting and reduction of fine iron ore particles in the gas environment of a HIsarna smelting cyclone is a critically important topic, but very limited information is currently available except for some experimental data from high temperature drop tube furnace (HTDF). This work discusses the equilibrium state of reacting iron ore in the HTDF...journal article 2018
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Dawass, N. (author), Krüger, Peter (author), Schnell, S. K. (author), Bedeaux, D. (author), Kjelstrup, S (author), Simon, J. M. (author), Vlugt, T.J.H. (author)The modelling of thermodynamic properties of liquids from local density fluctuations is relevant to many chemical and biological processes. The Kirkwood–Buff (KB) theory connects the microscopic structure of isotropic liquids with macroscopic properties such as partial derivatives of activity coefficients, partial molar volumes and...journal article 2018
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Marsden, S.R. (author), Gjonaj, L. (author), Eustace, S.J. (author), Hanefeld, U. (author)Transketolase catalyzes asymmetric C−C bond formation of two highly polar compounds. Over the last 30 years, the reaction has unanimously been described in literature as irreversible because of the concomitant release of CO2 if using lithium hydroxypyruvate (LiHPA) as a substrate. Following the reaction over a longer period of time however, we...journal article 2017
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Schrama, F.N.H. (author), Beunder, E.M. (author), van den Berg, B (author), Yang, Y. (author), Boom, R. (author)Sulphur removal in the ironmaking and oxygen steelmaking process is reviewed. A sulphur balance is made for the steelmaking process of Tata Steel IJmuiden, the Netherlands. There are four stages where sulphur can be removed: in the blast furnace (BF), during hot metal (HM) pretreatment, in the converter and during the secondary metallurgy (SM...journal article 2017
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Zhang, X. (author), Sluiter, M.H.F. (author)Cluster expansions have proven a very useful tool to model thermodynamics and kinetics of substitutional alloys in metallic, ionic, and even covalently bonded systems. Cluster expansions are usually obtained with the structure inversion method in which the energies, or other relevant property, of a set of structures are used to obtain expansion...journal article 2015
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Pivak, Y. (author), Schreuders, H. (author), Dam, B. (author)Using hydrogenography, we investigate the thermodynamic parameters and hysteresis behavior in Mg thin films capped by Ta/Pd, in a temperature range from 333 K to 545 K. The enthalpy and entropy of hydride decomposition, ?Hdes = ?78.3 kJ/molH2, ?Sdes = ?136.1 J/K molH2, estimated from the Van't Hoff analysis, are in good agreement with bulk...journal article 2012
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Chirico, R.D. (author), De Loos, T.W. (author), Gmehling, J. (author), Goodwin, A.R.H. (author), Gupta, S. (author), Haynes, W.M. (author), Marsh, K.N. (author), Rives, V. (author), Olson, J.D. (author), Spencer, C. (author), Brennecke, J.F. (author), Trusler, J.P.M. (author)Recommendations are given for reporting in the primary scientific literature of measurements involving phase equilibrium. The focus is on documentation issues, and many of the recommendations may also be applied to the more general fields of thermodynamic and transport properties. The historical context of the work and specific plans for...journal article 2012
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McGarrity, E.S. (author), Thijssen, J.M. (author), Besseling, N.A.M. (author)We have applied a fluids density functional theory based on that of Yu and Wu [J. Chem. Phys. 116, 7094 (2002)] to treat reversible supramolecular polymers near a hard surface. This approach combines a hard-sphere fluids density functional theory with the first-order thermodynamic perturbation theory of Wertheim. The supramolecular polymers are...journal article 2010
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Heijnen, J.J. (author)It is shown that properties of biological systems which are relevant for systems biology motivated mathematical modelling are strongly shaped by general thermodynamic principles such as osmotic limit, Gibbs energy dissipation, near equilibria and thermodynamic driving force. Each of these aspects will be demonstrated both theoretically and...journal article 2010
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Abbate, G. (author), Kleijn, C.R. (author), Thijsse, B.J. (author), Engeln, R. (author), Van de Sanden, M.C.M. (author), Schram, D.C. (author)The gas dynamics of a stationary hot-gas jet supersonically expanding into a low pressure environment is studied through numerical simulations. A hybrid coupled continuum-molecular approach is used to model the flow field. Due to the low pressure and high thermodynamic gradients, continuum mechanics results are doubtful, while, because of its...journal article 2008
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Van 't Hof, A. (author), Peters, C.J. (author), De Leeuw, S.W. (author)The conventional Gibbs-Duhem integration method is very convenient for the prediction of phase equilibria of both pure components and mixtures. However, it turns out to be inefficient. The method requires a number of lengthy simulations to predict the state conditions at which phase coexistence occurs. This number is not known from the outset of...journal article 2006
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Van 't Hof, A. (author), De Leeuw, S.W. (author), Peters, C.J. (author)Gibbs-Duhem integration implies the numerical integration of a Clapeyron equation. To start the numerical integration, an initial coexistence point and a corresponding initial slope of the Clapeyron equation are needed. In order to apply Gibbs-Duhem integration to all kinds of systems at diverse physical conditions, one has to investigate and...journal article 2006
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Kalikmanov, V.I. (author), De Leeuw, S.W. (author)We propose a self-consistent mean-field lattice-gas theory of intercalation compounds based on effective interactions between interstitials in the presence of the host atoms. In addition to short-range screened Coulomb repulsions, usually discussed in the lattice gas models, the present theory takes into account long-range effective attractions...journal article 2002
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- De Borst, R. (author), Benallal, A. (author), Heeres, O.M. (author) journal article 1996