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Paul Scherrer Institut PSI GEM Software (GEMS) Home

Paul Scherrer Institut
5232 Villigen PSI, Schweiz/Switzerland
Tel. +41 56 310 21 11
Fax. +41 56 310 21 99

E-Mail: gems2.support@psi.ch

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GEMS-Related Publications 


GEM Convex Programming Approach and IPM Algorithm

Authors Thermodynamic Modelling Applications of GEMS

Reactive Transport Modelling using GEMS3K Coupled Codes

Parameter Fitting and the GEMSFIT Code

Education and Other GEMS Applications in Aq-SS and Sorption Modelling

Publications of Collaborators and Developers of Specific Databases

GEM Convex Programming Approach and IPM Algorithm

Kulik D.A., Wagner T., Dmytrieva S.V., Kosakowski G., Hingerl F.F., Chudnenko K.V., Berner U. (2013): GEM-Selektor geochemical modeling package: revised algorithm and GEMS3K numerical kernel for coupled simulation codes. Computational Geosciences 17, 1-24. doi.

Wagner T., Kulik D.A., Hingerl F.F., Dmytrieva S.V. (2012): GEM-Selektor geochemical modeling package: TSolMod library and data interface for multicomponent phase models. Canadian Mineralogist 50(5), 1173-1195. doi.

Chudnenko, K.V.: Thermodynamic modeling in geochemistry: the theory, the algortithms, the software, the applications. Academic Publishing House GEO, Novosibirsk (2010), in Russian.

Kulik D.A. (2006): Dual-thermodynamic estimation of stoichiometry and stability of solid solution end members in aqueous - solid solution systems. Chemical Geology 225(2-3),189– 212.

Karpov I.K., Chudnenko K.V., Kulik D.A. and Bychinskii V.A. (2002): The convex programming minimization of five thermodynamic potentials other than Gibbs energy in geochemical modeling. American Journal of Science 302, 281-311.

Kulik D.A. (2002): Gibbs energy minimization approach to model sorption equilibria at the mineral-water interface: Thermodynamic relations for multi-site-surface complexation. American Journal of Science 302, 227-279.

Karpov I.K., Chudnenko K.V., Kulik D.A., Avchenko O.V. and Bychinski V.A. (2001). Minimization of Gibbs free energy in geochemical systems by convex programming. Geochemistry International 39(11), 1108-1119.

Karpov I.K., Chudnenko K.V. and Kulik D.A. (1997): Modeling chemical mass-transfer in geochemical processes: Thermodynamic relations, conditions of equilibria and numerical algorithms. American Journal of Science 297, 767-806.

Authors Applications of GEMS Thermodynamic Modelling

Hingerl F.F., Wagner T., Kulik D.A., Thomsen K., Driesner T. (2014): A new aqueous activity model for geothermal brines in the system Na-K-Ca-Mg-H-Cl-SO4-H2O from 25 to 300 oC. Chemical Geology 381, 78-93. doi.

Lanari P., Wagner T., Vidal O. (2014): A thermodynamic model for di-trioctahedral chlorite from experimental and natural data in the system MgO– FeO– Al2O3– SiO2– H2O: applications to P–T sections and geothermometry. Contrib. Mineral. Petrol. 167:968, 19 p. doi.

Thien B.M.J., Kulik D.A., Curti E. (2014): A unified approach to model uptake kinetics of trace elements in complex aqueous – solid solution systems. Applied Geochemistry 41, 135-150. doi.

Degueldre C., Pin S., Poonoosamy J., Kulik D.A. (2014): Redox state of plutonium in irradiated mixed oxide fuels. Journal of Physics and Chemistry of Solids 75, 358-365. doi.

Thien B.M.J., Kulik D.A., Curti E. (2013): Modeling trace element uptake kinetics in secondary minerals. Procedia Earth and Planetary Science 7, 838-841.

Berner U., Kulik D.A., Kosakowski G. (2013): Geochemical impact of a low-pH cement liner on the near field of a repository for spent fuel and high-level radioactive waste. Physics and Chemistry of the Earth 64, 46-56. doi.

Shao H.,  Kosakowski G., Berner U., Kulik D.A., Mäder U., Kolditz O. (2013):  Reactive transport modeling of the clogging process at Maqarin natural analogue site. Physics and Chemistry of the Earth 64, 21-31. doi.

Orlov A., Kulik D.A., Degueldre C., Oliver L. (2012). Thermodynamic modelling of the processes in a boiling water reactor to buildup the magnetic corrosion product deposits. Corrosion Science 64(1), 28-36 doi.

Aimoz L., Kulik D.A., Wieland E., Curti E., Lothenbach B., Maeder U. (2012): Thermodynamics of AFm-(I2,SO4) solid solution and its end-members in aqueous media. Applied Geochemistry 27(10), 2117-2129 doi.

Gaona X., Kulik D.A., Mace N., Wieland E. (2011): Aqueous-solid solution thermodynamic model of U(VI) uptake in C-S-H phases. Applied Geochemistry 27(1), 81-95. doi.

Rozov K.B., Berner U., Kulik D.A., Diamond L.W. (2011): Solubility and thermodynamic properties of carbonate-bearing hydrotalcite-pyroaurite solid solutions with a 3:1 Mg/(Al+Fe) mole ratio. Clays and Clay Minerals 59(3), 215-232. doi.

Kulik D.A. (2011): Improving the structural consistency of C-S-H solid solution thermodynamic models. Cement and Concrete Research 41, 477-495. doi.

Monecke, T., Kempe, U., Trinkler, M., Thomas, R., Dulski, P., Wagner, T. (2011): Unusual rare earth element fractionation in a tin-bearing magmatic-hydrothermal system. Geology, 39, 295-298.

Kulik D.A., Vinograd V.L., Paulsen N., Winkler B. (2010): (Ca,Sr)CO3 aqueous–solid solution systems: From atomistic simulations to thermodynamic modeling. Physics and Chemistry of the Earth, 35, 217-232. doi.

Dolejs, D., Wagner, T. (2008): Thermodynamic modeling of non-ideal mineral-fluid equilibria in the system Si-Al-Fe-Mg-Ca-Na-K-H-O-Cl at elevated temperatures and pressures: Implications for hydrothermal mass transfer in granitic rocks. Geochimica et Cosmochimica Acta 72, 526-553.

Wagner, T. (2007): Thermodynamic modeling of Au-Bi-Te melt precipitation from high-temperature hydrothermal fluids: Preliminary results. In: Andrew, C.J. et al. (eds.) Mineral exploration and research: Digging deeper. Proc. 9th biennial SGA meeting, Dublin, 769-772.

Kulik D.A. (2006): Classic adsorption isotherms incorporated in modern surface complexation models: Implications for sorption of actinides. Radiochimica Acta 94,765-778.

Kulik D.A. (2006): Standard molar Gibbs energies and activity coefficients of surface complexes on mineral-water interfaces (Thermodynamic insights). Chapter 7 in: Surface Complexation Modelling, Ed. J.Luetzenkirchen, Interface Science and Technology Series v.11, Elsevier, Amsterdam, p.171-250.

Curti E., Kulik D.A. and Tits J. (2005): Solid solutions of trace Eu(III) in calcite: thermodynamic evaluation of experimental data over a wide range of pH and pCO2. Geochimica et Cosmochimica Acta 69(7), 1721-1737.

Kulik D.A. (2002): Sorption modelling by Gibbs energy minimisation: Towards a uniform thermodynamic database for surface complexes of radionuclides. Radiochimica Acta 90, 815-832.

Kulik D.A. and Kersten M. (2002): Aqueous solubility diagrams for cementitious waste stabilization systems. 4. A carbonation model for Zn-doped calcium silicate hydrate by Gibbs energy minimization. Environmental Science and Technology 36, 2926-2931.

Kurepin V.A., Kulik D.A., Hiltpold A. and Nicolet M. (2002): Thermodynamic modelling of Fe-Cr-Ni spinel formation at the light-water reactor conditions. PSI Bericht Nr. 02-04, 98 p.

Kulik D.A. and Kersten M (2001): Aqueous solubility diagrams for cementitious waste stabilization systems: 2. End-member stoichiometries of ideal calcium silicate hydrate solid solutions. Journal of the American Ceramic Society 84, 3017-3026.

Kulik D.A. (2000): Thermodynamic properties of surface species at the mineral-water interface to hydrothermal conditions: A Gibbs energy minimization Triple-Layer model of rutile in NaCl electrolyte to 250 oC. Geochimica et Cosmochimica Acta 64(18), 3161-3179; Errata: 2001, 65(12), 2027.

Kulik D.A., Kersten M., Heiser, U. and Neumann T. (2000): Application of Gibbs energy minimization to model early-diagenetic solid-solution aqueous-solution equilibria involving authigenic rhodochrosites in anoxic Baltic Sea sediments. Aquatic Geochemistry 6(2), 147-199.

Kulik D.A., Aja S.U., Sinitsyn V.A. and Wood S.A. (2000): Acid-base surface chemistry and sorption of some lanthanides on K+ saturated Marblehead illite: II. A multi-site-surface complexation modeling. Geochimica et Cosmochimica Acta 64(2), 195-213.

Reactive Transport Modelling using GEMS3K Coupled Codes

Berner U., Kulik D.A., Kosakowski G. (2013): Geochemical impact of a low-pH cement liner on the near field of a repository for spent fuel and high-level radioactive waste. Physics and Chemistry of the Earth (on web), doi.

Shao, H.,  Kosakowski, G., Berner, U., Kulik, D.A., Maeder, U., Kolditz, O. (2012):  Reactive transport modeling of the clogging process at Maqarin natural analogue site  Physics and Chemistry of the Earth (on web), doi.

Shao H., Kulik D.A., Berner U., Kosakowski G., Kolditz O. (2009): Modeling the competition between solid solution formation and cation exchange on the retardation of aqueous radium in an idealized bentonite column. Geochemical Journal 43, e37-e42.

Shao H., Dmytrieva S.V., Kolditz O., Kulik D.A., Pfingsten W., Kosakowski G. (2009): Modeling reactive transport in non-ideal aqueous–solid solution system. Applied Geochemistry 24, 1287-1300.

Parameter Fitting and the GEMSFITS Code

Miron G.D., Kulik D.A., Dmytrieva S.V., Wagner T. (2015): GEMSFITS: Code package for optimization of geochemical model parameters and inverse modeling. Applied Geochemistry 55, 28-45. doi.

Hingerl F.F., Kosakowski G., Wagner T., Kulik D.A., Driesner T. (2014): GEMSFIT: a generic fitting tool for geochemical activity models. Computational Geosciences 18, 227-242., doi.

Education and Other GEM Applications

Leal A.M.M., Blunt M.J., LaForce T.C. (2014): Efficient chemical equilibrium calculations for geochemical speciation and reactive transport modelling. Geochimica et Cosmochimica Acta 131, 301 - 322. doi.

Hurtig N.C., Williams-Jones A.E. (2014): An experimental study of the transport of gold through hydration of AuCl in aqueous vapour and vapour-like fluids. Geochimica et Cosmochimica Acta 127, 305 - 325. doi.

Aimoz L., Wieland E., Kulik D.A., Lothenbach B., Glaus M.A., Curti E. (2013): Characterization and solubility determination of the solid-solution between AFm-I2 and AFm-SO4. Chapter 6 in F. Bart et al. (eds.), Cement-Based Materials for Nuclear Waste Storage, Springer, p. 57-65.

Kulik D.A. (2010): Geochemical thermodynamic modelling of ion partitioning. Chapter 3 in: Ion-partitioning in ambient-temperature aqueous systems (eds. M.Prieto, H.Stoll), EMU Notes in Mineralogy, 10, 65-138.

Kulik D.A. (2009): Thermodynamic concepts in modeling sorption at the mineral-water interface. In: Thermodynamics and Kinetics of Water-Rock Interactions (Eds. E.H.Oelkers, J.Schott), Reviews in Mineralogy and Geochemistry 70, 125-180.

Bruno J., Bosbach D., Kulik D., Navrotsky A. (2007): Chemical thermodynamics of solid solutions of interest in radioactive waste management: A state-of-the art report, Eds. F.J.Mompean, M.Illemassene, J.Perrone, Chemical Thermodynamics Series Vol. 10, Paris, OECD, 292 p.

Kersten M., Kulik D.A. (2005): Thermodynamic modeling of trace element partitioning in the environment: New concepts and outlook. Chapter 3.1 in: Handbook of Elemental Speciation II: Species in the Environment, Food, Medicine & Occupational Health, Eds. R. Cornelis et al., London, John Wiley & Sons, p.651 - 689.

Kulik D., Berner U., Curti E. (2004): Modelling chemical equilibrium partitioning with the GEMS-PSI code. In: PSI Scientific Report 2003 / Volume IV, Nuclear Energy and Safety (edited by B.Smith and B.Gschwend), Paul Scherrer Institute, Villigen, Switzerland, March 2004, p.109-122 (ISSN 1423-7334) (pdf download).

Publications of Collaborators and Developers of Specific Databases

CEMDATA Data Base and Applications in Cement and Concrete Chemistry

Myers R.J., L'Hôpital E., Provis J.L., Lothenbach B. (2015): Effect of temperature and aluminium on calcium (alumino)silicate hydrate chemistry under equilibrium conditions. Cement Concrete Res. 68, 83-93. doi.

Myers R.J., Bernal S.A., Provis J.L. (2014): A thermodynamic model for C-(N-)A-S-H gel: CNASH_ss. Derivation and validation. Cement Concrete Res. 66, 27-47. doi.

Dilnesa B.Z., Lothenbach B., Renaudin G., Wichsler A., Kulik D. (2014): Synthesis and characterization of hydrogarnet Ca3(AlxFe1-x)2(SiO4)y(OH)4(3-y). Cement Concrete Res. 59, 96-111. doi.

Kunther,W.; Lothenbach,B.; Scrivener,K. (2013): Influence of bicarbonate ions on the deterioration of mortar bars in sulfate solutions. Cement Concrete Res. 44, 77-86

Deschner,F.; Lothenbach,B.; Winnefeld,F.; Neubauer,J. (2013): Effect of temperature on the hydration of Portland cement blended with siliceous fly ash. Cement and Concrete Res. 43, 169-181.

Ben Haha,M.; Lothenbach,B.; Le Saoût,G.; Winnefeld,F. (2012): Influence of slag chemistry on the hydration of alkali-activated blast-furnace slag - Part II: Effect of Al2O3. Cement Concrete Res. 42, 74-83.

Deschner,F.; Winnefeld,F.; Lothenbach,B.; Seufert,S.; Schwesig,P.; Dittrich,S.; Goetz-Neunhoeffer,F.; Neubauer,J. (2012): Hydration of Portland cement with high replacement by siliceous fly ash. Cement Concrete Res. 42, 1389-1400.

Damidot, D., Lothenbach, B., Herfort, D., Glasser, F.P. (2011): Thermodynamics and cement science, Cement and Concrete Research, 41(7), 679-695

Bullard, J. W., Lothenbach, B., Stutzman, P., Snyder, K. A. (2011): Coupling thermodynamic and digital image models to simulate hydration and microstructure development of Portland cement pastes. Journal of Materials Research, 26(4), 609-622.

Lothenbach, B. (2010): Thermodynamic equilibrium calculations in cementitious systems. Materials and Structures 43(10), 1413-1433.

Lothenbach, B., Damidot, D., Matschei, T., Marchand, J. (2010): Thermodynamic modelling: state of knowledge and challenges. Advances in Cement Research, 22(4), 211-223.

Loser, R., Lothenbach, B., Leemann, A., Tuchschmid, M. (2010): Chloride resistance of concrete and its binding capacity – comparison between experimental results and thermodynamic modeling, Cement and Concrete Composites 32(1), 34-42.

Winnefeld, F., Lothenbach, B. (2010): Hydration of calcium sulfoaluminate cements – experimental findings and thermodynamic modelling. Cement and Concrete Research, 40(8), 1239-1247.

Schmidt, T., Lothenbach, B., Romer, M., Neuenschwander, J., Scrivener, K. (2009): Physical and microstructural aspects of sulfate attack on ordinary and limestone blended Portland cements, Cement and Concrete Research 39(12), 1111-1121.

Moeschner, G., Lothenbach, B., Figi, R., Kretzschmar, R. (2009): Influence of citric acid on the hydration of Portland cement. Cement and Concrete Research  39(4), 275-282.

Gruskovnjak, A., Lothenbach, B., Winnefeld, F., Figi, R., Ko, S. C.,  Adler, M., Maeder,U. (2008): Hydration mechanisms of super sulphated slag cement, Cement and Concrete Research 38(7), 983-992.

Lothenbach, B., Le Saout, G., Gallucci, E., Scrivener, K. (2008), Influence of limestone on the hydration of Portland cements, Cement and Concrete Research 38(6), 848-860.

Moeschner, G., Lothenbach, B., Winnefeld, F., Ulrich, A., Figi, R., Kretzschmar R. (2008): Solid solution between Al-ettringite and Fe-ettringite (Ca6[Al1-xFex(OH)6]2(SO4)3 26H2O), Cement and Concrete Research 39(6), 482-489.

Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008): A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research 38(3), 337–349.

Moeschner, G., Lothenbach, B., Rose, J., Ulrich, A., Figi, R., Kretzschmar R. (2008): Solubility of Fe-ettringite (Ca6[Fe(OH)6]2(SO4)3 26H2O), Geochimica et Cosmochimica Acta 72(1), 1-18.

Lothenbach B., Matschei T., Moeschner G., Glasser F.P. (2008): Thermodynamic modelling of the effect of temperature on the hydration and porosity of Portland cement, Cement and Concrete Research 38, 1-18.

Lothenbach, B., Gruskovnjak A. (2007), Hydration of alkali-activated slag: thermodynamic modelling, Advances in Cement Research 19(2), 81-92.

Matschei T., Lothenbach B., Glasser F.P. (2007): Thermodynamic properties of Portland cement hydrates in the system CaO-Al2O3-SiO2-CaSO4-CaCO3-H2O, Cement and Concrete Research 37, 1379-1410.

Matschei, T., Lothenbach, B., Glasser, F. (2007), The role of calcium carbonate in cement hydration, Cement and Concrete Research 37(4), 551-558.

Matschei, T., Lothenbach, B., Glasser, F. (2007), The AFm phase in Portland cement, Cement and Concrete Research 37(2), 118-130.

Lothenbach, B. and Wieland, E. (2006), A thermodynamic approach to the hydration of sulphate-resisting Portland cement, Waste Management 26(7), 706-719.

Lothenbach B., Winnefeld F. (2006): Thermodynamic modelling of the hydration of Portland cement, Cement and Concrete Research 36, 209-226

Lothenbach B., Wieland E. (2006): A thermodynamic approach to the hydration of sulphate-resisting Portland cement, Waste Management 26, 706-719

HERACLES Data Base and Applications in Nuclear Engineering

Shcherbina N., Kulik D., Kivel N., Potthast H., Günther-Leopold I. (2013): Partitioning of fission products from irradiated nitride fuel using inductive vaporization. Proc. Int. Conf. Global-2013.

(always under construction)

Last updated:  14. 04. 2015

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