Dr. Dmitrii Kulik

photo of Dmitrii Kulik Scientist
Transport Mechanisms Group

Paul Scherrer Institute
OFLA/201a
5232 Villigen PSI
Switzerland

Telephone: +41 56 310 4742
E-mail: dmitrii.kulik@psi.ch



Career

Education
  • Ph.D. (Geological and Mineralogical Sciences), Institute of Geochemistry and Mineral Physics, Acad. Sci. Ukr. SSR, Kiev, Ukraine, 1981-1985. Thesis: Types and origin of thin banding in Banded Iron Formations of the Precambrian Krivoy Rog Basin, Ukraine (1986).
  • M.S. (Diploma Geology, major: ore geology, minors: geochemistry, petrology), T.Shevtschenko Kiev State University, Kiev, Ukraine, 1975-1980. Thesis: Geochemistry of Jurassic stratovolcanic rocks of Kara-Dag, Crimea (1980).
Employment Summary
  • Since June 2000 I work at Paul Scherrer Institut, Laboratory for Waste Management, as Research Associate, then Senior Scientist.
  • Since August 1980 until June 2000 worked at research institutes of the Academy of Sciences in Kiev, Ukraine, starting from a research assistant and being promoted several times up to the leading research associate position. In 1990 - 1995 went to Irkutsk, Russia, for several short research stays in the laboratory of Prof. I.K.Karpov.
  • In 1992-93 went for a 1-year research stay at the Institute of Baltic Sea Research Warnemuende (IOW), Germany; in 1996-1997 - a 9.5-month research stay at Brooklyn College (NY); in 1998-99 - research stays at the IOW and at J.Gutenberg University Mainz (with Prof. Dr. Michael Kersten).
General
  • Participated in many international conferences (Goldschmidt, Migration etc.) and workshops, also with invited and keynote talks.
  • Published >90 scientific papers, including >60 articles in peer-reviewed international journals.
  • h-index: 23 (21 without self-citations); ResearchGate score: 33.91 (my RG profile).

Research interests

Physicochemical thermodynamic modelling in geochemistry, in particular:
  • Aqueous - solid solution equilibria in carbonate, oxide, clay, LDH and cement systems; trace element up-take kinetics in solid solutions; multi-site solid solution models.
  • Thermodynamic modeling of partitioning of trace metals and radionuclides in aquatic environments, with applications related to geo-energy and safety of geological radioactive waste disposal.
  • Thermodynamic aspects of multi-site, multi-dentate adsorption onto mineral-water interfaces.
  • Innovative computer-aided methods, algorithms and software for geochemical modeling by GEM (Gibbs energy minimization) and for reactive transport simulations.
  • Development of code libraries of models of mixing in phases-solutions, (ad)sorption, and kinetics of mineral dissolution, nucleation and growth.
  • Mineral surface reactivity and kinetics in relation to reactive transport and trace element uptake.
  • Formation of Fe, Mn, Al and mixed hydroxides as natural sorbents in soils, sediments, and rocks.

Current research projects

  • Thermodynamics of SS-AS Systems: Physicochemical modeling of solid solution - aqueous solution (SS-AS) systems using the Gibbs Energy Minimization (GEM) method, with extensions to multi-site solid solutions and links with atomistic simulations of mixing and time-dependent trace element uptake (former SKIN project). Cement C-S-H phases (CASH and CASH-2 projects), and carbonate and sulfate systems (e.g. Ba-Sr-Ra sulfates in ThermAc project) are of particular interest.
  • Thermodynamics of adsorption: Theoretical aspects of surface complexation/sorption capacity models (SCM) with- or without site balances, with implementation in GEMS, and with applications to radionuclide sorption on surfaces of oxide-, carbonate- and clay minerals. Extensions to cover electrostatic sorption models such as CD-MUSIC and Donnan volume electrolyte. Theoretical background for standard and reference states for extending future chemical thermodynamic databases with surface species. Conversions of equilibrium constants for denticity and surface density.
  • Reactive transport (RT) phenomena: Use of standalone GEMS3K chemical solver for coupling with various fluid-mass transport codes such as Comsol, OpenGeoSys, and CSMP++ (in collaboration with their respective developers). Implementation of the "GEM2MT" module in the GEM-Selektor code for simplified 1D advection-diffusion and box-flux RT models. Applications of GEMS-based coupled codes to geothermal systems (COTHERM-2 project), hydrothermal dolomitization, clay-cement interfaces, cemented waste degradation, and other areas. Account for reactive surface area and transport properties evolution and upscaling in RT modeling. Development of the next-generation GEMS4R chemical solver coupled with the Reaktoro framework for modeling chemically reactive systems (http://www.reaktoro.org) for use in efficient RT simulations.

Current software projects

  • GEMS TM: Gibbs Energy Minimization Software for Thermodynamic Modelling. Includes GEM-Selektor, GEMS3K codes developed at LES since 2000 by a cooperative team under my lead. GEMS is particularly efficient in computing complete or partial equilibria in complex non-ideal aquatic systems, both dilute and compacted, involving the uptake of radionuclides by sorption or solid solution formation relevant for Swiss radioactive waste management-related research. The applications of GEMS are greatly facilitated by built-in PSI-Nagra and SUPCRT chemical thermodynamic databases, as well as third-party databases Cemdata’14, HERACLES and Mines’16. Details in GEMS web site (http://gems.web.psi.ch).
  • ThermoHub (ThermAc project): Developing the architecture of ThermoHub (thermodynamic graph database) with ThermoFun client as a common source of internally consistent thermodynamic data for the next generation of GEMS codes for geochemical and reactive transport modeling, as well as ThermoMatch client for managing thermodynamic datasets, improving their internal consistency, and generating all possible isocoulombic reactions for simple temperature extrapolations. Integration of ThermoHub with GEMSFITS for their future improvement.
  • GEMSFITS: Development of a coupled code for GEMS input parameter optimization against the experimental data, and for performing inverse modeling tasks. The code includes the GEMS3K solver of chemical equilibrium speciation. Advantages: flexibility, generality, efficiency. The graphical user interface of GEMSFITS maintains NoSQL databases of experimental data; assembling of fitting tasks; and output of the fitting task results, with graphical presentation of the quality of fits.

Teaching and Seminars

  • GEM-Selektor training events (3- 5 days, at various locations, 2-3 times per year, the last training held at Hebrew University of Jerusalem, Israel, February 24,27, 2017).
  • Joint DMG, DGK and Helmholtz Society Workshop "From atomistic calculations to thermodynamic modelling", Institute of Geosciences at the University of Frankfurt (Germany), February 2009; February 2011; February 2013.
  • Invited lecture on methods of modelling aqsorption equilibria at 3rd European ACTINET Workshop of Clay Geosciences, ACTINET JETP Activity, University of Jena (Germany), March 2006.
  • Short Course with Tutorial on Aqueous – Solid Solution Systems Involving Actinides (Thermodynamic and Experimental Aspects). ACTINET JETP Activity, LES PSI - FZK INE, Villigen PSI, November 2005 (with D.Bosbach, J.Bruno, S.Churakov, E.Curti, A.Navrotsky).
  • Numerical Methods of Geochemical Thermodynamics (with Prof. M.Kersten, block course at the Geosciences Institute, J.Gutenberg University, Mainz, Germany, September 2001).

Duties

  • Associate Editor of Applied Geochemistry (since July 2015)
  • Reviewer for >10 international journals in the area of geochemical thermodynamic modelling, aqueous- solid solution systems, surface complexation modelling

Professional Affiliations

  • Geochemical Society since 1997
  • European Association of Geochemistry since 2010

Publications

Peer-Reviewed Papers
  • Vinograd V.L., Kulik D.A., Brandt F., Klinkenberg M., Winkler B., Bosbach D. (2017): Thermodynamics of the solid solution - aqueous solution system (Ba,Sr,Ra)SO4 + H2O. In submission.
  • Yapparova A., Gabellone T., Whitaker F., Kulik D.A., Matthai S. (2017): Reactive transport modelling of hydrothermal dolomitisation using the CSMP++GEM coupled code: Effects of temperature and geological heterogeneity. Chemical Geology, in press. doi.
  • Miron G.D., Wagner T., Kulik D.A., Lothenbach B. (2017): An internally consistent thermodynamic dataset for aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl to 800 oC and 5 kbar. American Journal of Science 317, in press.
  • Leal A.M.M., Kulik D.A., Smith W.R., Saar M.O. (2017): An overview of computational methods for chemical equilibrium and kinetics calculations for geochemical and reactive transport modeling. Pure and Applied Chemistry 89, 597-643. doi.
  • Yapparova A., Gabellone T., Whitaker F., Kulik D.A., Matthai S. (2017): Reactive transport modelling of dolomitisation using the new CSMP++GEM coupled code: governing equations, solution method and benchmarking results. Transport in Porous Media 117, 385-413. doi.
  • Leal A.M.M., Kulik D.A., Kosakowski G., Saar M.O. (2016). Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations. Advances in Water Resources 96, 405-422. doi.
  • Leal A.M.M., Kulik D.A., Saar M.O. (2016): Enabling Gibbs energy minimization algorithms to use equilibrium constants of reactions in multiphase equilibrium calculations. Chemical Geology 437, 170-181. doi.
  • L'Hopital E., Lothenbach B., Scrivener K., Kulik D. (2016): Alkali uptake in calcium alumina silicate hydrate (C-A-S-H). Cement and Concrete Research, 85, 122-136. doi.
  • Miron G.D., Wagner T., Kulik D.A., Heinrich C.A. (2016): Internally consistent thermodynamic data for aqueous species in the system Na-K-Al-Si-O-H-Cl. Geochimica et Cosmochimica Acta 187, 41-78. doi.
  • Fowler S.J., Kosakowski G., Driesner T., Kulik D.A., Wagner T., Wilhelm S., Masset O. (2016). Numerical simulation of reactive fluid flow on unstructured meshes. Transport in Porous Media 112, 283-312. doi.
  • L'Hopital E., Lothenbach B., Kulik D., Scrivener K. (2016): Influence of calcium to silica ratio on aluminium uptake in calcium silicate hydrate. Cement and Concrete Research 85, 111-121. doi.
  • Leal A.M.M., Kulik D.A., Kosakowski G. (2016): Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations. Advances in Water Resources 88, 231-240. doi.
  • Thien B.M.J., Kosakowski G., Kulik D.A. (2015): Differential alteration of basaltic lava flows and hyaloclastites in Icelandic hydrothermal systems. Geothermal Energy 3, 11. doi.
  • L'Hopital E., Lothenbach B., Le Saout G., Kulik D., Scrivener K. (2015): Incorporation of aluminium in calcium-silicate-hydrates. Cement and Concrete Research 75, 91-103. doi.
  • 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.
  • Lützenkirchen J., Marsac R., Kulik D.A., Payne T.E., Xue Z., Orsetti S., Haderlein S.B. (2015): Treatment of multi-dentate surface complexes and diffuse layer implementation in various speciation codes. Applied Geochemistry 55, 128-137. doi.
  • 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.
  • 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 and Concrete Research 59, 96-111. 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.
  • 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.
  • 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.
  • Payne T.E., Brendler V., Ochs M., Baeyens B., Brown P.L., Davis J.A., Ekberg C., Kulik D.A., Lützenkirchen J., Missana T., Tachi Y., Van Loon L.R., Altmann S. (2013): Guidelines for thermodynamic sorption modelling in the context of radioactive waste disposal. Environmental Modelling and Software 42, 143-156, 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.
  • 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, 1173-1195, 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, 28-36, doi.
  • Aimoz L., Kulik D.A., Wieland E., Curti E., Lothenbach B., Mäder U. (2012): Thermodynamics of AFm-(I2,SO4) solid solution and its end-members in aqueous media. Applied Geochemistry 27, 2117-2129, doi.
  • Gaona X., Kulik D.A., Macè N., Wieland E. (2011): Aqueous-solid solution thermodynamic model of U(VI) uptake in C-S-H phases. Applied Geochemistry 27, 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.
  • 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.
  • Rozov K., Berner U., Taviot-Gueho C., Leroux F., Renaudin G., Kulik D., Diamond L.W. (2010): Synthesis and characterization of the LDH hydrotalcite–pyroaurite solid-solution series. Cement and Concrete Research 40, 1248-1254. 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. Free access.
  • 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. doi.
  • 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): Dual-thermodynamic estimation of stoichiometry and stability of solid solution end members in aqueous - solid solution systems. Chemical Geology 225, 189–212.
  • 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, 1721-1737.
  • Kersten M. and Kulik D.A. (2005): Competitive scavenging of trace metals by HFO and HMO during redox-driven early diagenesis of ferromanganese nodules. Journal of Soils and Sediments 5, 37-47.
  • 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. (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 (March), 227-279.
  • 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 (April), 281-311.
  • 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.
  • Hlawatsch S., Garbe-Schönberg C.D., Lechtenberg F., Manceau A., Tamura N., Kulik D.A., Kersten M. (2002): Trace metal fluxes to ferromanganese nodules from the western Baltic Sea as a record for long-term environmental changes. Chemical Geology 182, 697-709.
  • 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.
  • 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.
  • 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, 3161-3179; Errata: 2001, 65, 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, 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, 195-213.
  • Sinitsyn V.A., Aja S.U., Kulik D.A. and Wood S.A. (2000): Acid-base surface chemistry and sorption of some lanthanides on K+ saturated Marblehead illite: I. Results of an experimental investigation. Geochimica et Cosmochimica Acta 64, 185-194.
  • 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 (October), 767-806.
  • Sinitsyn V.A., Kulik D.A., Khodorivski M.S., Kurepin V.A., Abramis A.Y., Kolyabina I.L. and Shurpach N.A. (1997): Stability of mineral matter in aqueous media of the Chernobyl Unit-4 Shelter: Thermodynamic evaluation. Mat.Res.Soc.Symp.Proc. 465, 1327-1333.
  • Kulik D.A. and Chernovsky M.I. (1996): Fractal properties of multi-order folding as a tool for exploration of low-grade banded iron ores in the Krivoy Rog basin (Ukraine). Geologische Rundschau 85, 3-11.
  • Kulik D.A., Chudnenko K.V. and Karpov I.K. (1993): An algorithm for simulating the evolution of a system of local-equilibrium reservoirs connected by mobile phase-group flows. Geochemistry International 30 (1), 90-102.
Book Chapters
  • 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.
  • 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.Lützenkirchen, Interface Science and Technology Series 11, Elsevier, Amsterdam, p.171-250.
  • Kersten M. and 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.A. and Korzhnev M.N. (1997): Lithological and geochemical evidence of Fe and Mn pathways during deposition of Palaeoproterozoic banded iron formation in the Krivoy Rog basin (Ukraine). In: Manganese Mineralization, Ed. K.Nicholson et al., Geol. Soc. Spec. Publ. 119, London, p.43-80.
Reports
  • 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 10, Paris, OECD, 266 p.
  • 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).
  • 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 (ISSN 1019-0643).
Proceedings
  • 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.
  • Tits J., Gaona X., Macè N., Kulik D., Stumpf T., Walther C., Geipel G., Wieland E. (2011): Immobilization of uraniumVI in cementitious materials: Evidence for structural incorporation in calcium-silicate-hydrates and solid solution formation. In: Broekmans, MATM (editor), Proceedings, 10th International Congress for Applied Mineralogy (ICAM), 1-5 August 2011, Trondheim, Norway, 699-706.