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In preparation

Zheng X., Bourg I.C. Self-assembly of thousands of smectite clay particles: structure, dynamics, and rheology, in preparation (2024).

Underwood T.R., Bourg I.C., Rosso K.M. Mineral-associated organic matter (MAOM) is heterogeneous and structured by hydrophobic, charged, and polar interactions, in preparation (2024).

Lemay A.C., Bourg I.C. Per- and polyfluoroalkyl substances (PFAS) form strong mutual interactions at the water-air interface even when exhibiting a Langmuir adsorption isotherm, in preparation (2024).

Shen X., Bourg I.C. Simulation of clay colloidal aggregation and consolidation using a coarse-grained model parameterized using all-atom molecular dynamics simulation results. Journal of Colloid and Interface Science, in preparation (2024).

2024

Agles A.A., Bourg I.C. Water structure and dynamics in polysaccharide (alginate) solutions and gels. Biomacromolecules, in review (2024).

Voigtländer A., Houssais M., Bacik K.A., Bourg I.C., Burton J.C., Daniels K.E., Datta S.S., Del Gado E., Deshpande N.S., Devauchelle O., Ferdowsi B., Glade R., Goehring L., Hewitt I.J., Jerolmack D., Juanes R., Kudrolli A., Lai C.-Y., Li W., Masteller C., Nissanka K., Rubin A.M., Stone H.A., Suckale J., Vriend N.M., Wettlaufer J.S., Yang J.Q. Soft matter physics of the ground beneath our feet. Soft Matter, in review (2024).

Zhakiyeva Z., Magnin V., Poulain A., Campillo S., Asta M.P., Besselink R., Gaboreau S., Claret F., Grangeon S., Rudic S. Rols S., Jimenez-Ruis M., Bourg I.C., Van Driessche A.E.S., Cuello G.J., Fernandez-Martinez A. How much water is there within calcium silicate hydrates? Probing water dynamics by inelastic neutron scattering and molecular dynamics simulations. Cement and Concrete Research, in review (2024).

Blazquez S., Bourg I.C., Vega C. Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+. Journal of Chemical Physics 160, 046101 (2024).

Li X., Bourg I.C. Energetics of adsorbed water films on smectite clay nanoparticles. Environmental Science and Technology 58, 1109-1118 (2024).

2023

Seltzer A.M., Shackleton S.A., Bourg I.C. Solubility equilibrium isotope effects of noble gases in water: Theory and observations. Journal of Physical Chemistry B 127, 9802-9812 (2023).

Zheng X., Bourg I.C. Nanoscale prediction of the thermal, mechanical, and transport properties of hydrated clay on 10⁶- and 10¹⁵-fold larger length and time scales. ACS Nano 17, 19211-19223 (2023).

Li X., Bourg I.C. Phase state, surface tension, water activity, and accommodation coefficient of water-organic clusters near the critical size for atmospheric new particle formation. Environmental Science and Technology 57, 13092-13103 (2023).

Zheng X., Underwood T.R., Bourg I.C. Molecular dynamics simulation prediction of thermal, hydraulic, and mechanical properties of bentonite clay at 298 to 373 K. Applied Clay Science 240, 106964 (2023).

Lemay A.C., Sontarp E.J., Martinez D., Maruri P., Mohammed R., Neapole R., Wiese M., Willemsen J.A.R., Bourg I.C. Molecular dynamics simulation prediction of the partitioning constants (KH, Kiw, Kia) of 82 legacy and emerging organic contaminants at the water-air interface. Environmental Science and Technology 57, 6296-6308 (2023).

Agles A., Bourg I.C. Structure-thermodynamic relationship of a polysaccharide gel (alginate) as a function of water content and counterion type (Na vs. Ca). Journal of Physical Chemistry B 127, 1828-1841 (2023).

Li X., Bourg I.C. Microphysics of liquid water in sub-10 nm ultrafine aerosol particles. Atmospheric Chemistry and Physics 23, 2525-2556 (2023).

Sun E.W.-H., Bourg I.C. Impact of organic solutes on capillary phenomena in water-CO2-quartz systems. Journal of Colloid and Interface Science 629A, 265-275 (2023).

2022

Shen X., Bourg I.C. Interaction between hydrated smectite clay particles as a function of salinity (0 to 1 M) and counterion type (Na, K, Ca). Journal of Physical Chemistry C 126, 20990-20997 (2022).

Calabrese S., Wild B., Bertagni M.B., Bourg I.C., White C.E., Aburto F., Cipolla G., Noto L.V., Porporato A. Nano- to global-scale uncertainties in terrestrial enhanced weathering. Environmental Science and Technology 56, 15261-15272 (2022).

Koishi A., Lee S.S., Fenter P., Fernandez-Martinez A., Bourg I.C. Water adsorption on mica surfaces with hydrophilicity tuned by counterion type (Na, K, Cs) and structural fluorination. Journal of Physical Chemistry C 126, 16447-16460 (2022).

Zhakiyeva Z., Cuello G.J., Fischer H.E., Bowron D.T., Dejoie C., Magnin V., Campillo S., Bureau S., Poulain A., Besselink R., Gaboreau S., Grangeon S., Claret F., Bourg I.C., Van Driessche A.E.S., Fernandez-Martinez A. Structure of water adsorbed on nanocrystalline calcium silicate hydrate determined from neutron scattering and molecular dynamics simulations. Journal of Physical Chemistry C 126, 12820-12835 (2022).

Kurz D.L., Secchi E., Carrillo F.J., Bourg I.C., Stocker R., Jimenez-Martinez J. Competition between growth and shear stress drives intermittency in preferential flow paths in porous media biofilms. Proceedings of the National Academy of Sciences 119, e2122202119 (2022).

Wild B., White C.E., Bourg I.C. Molecular dynamics simulations of reverse osmosis in silica nanopores. Journal of Physical Chemistry C 126, 9161-9172 (2022).

Underwood T.R., Bourg I.C. Dielectric properties of water in charged nanopores. Journal of Physical Chemistry B 126, 2688-2698 (2022).

Willemsen J.A.R., Emunah M., Bourg I.C. Molecular dynamics simulation of organic contaminant adsorption on organic-coated smectite clay. Soil Science Society of America Journal 86, 238-252 (2022).

Carrillo F.J., Soulaine C., Bourg I.C. The impact of sub-resolution porosity on numerical simulations of multiphase flow. Advances in Water Resources 161, 104094 (2022).

2021

Lee S.S., Koishi A., Bourg I.C., Fenter P. Ion correlations drive charge overscreening and heterogeneous nucleation at solid-aqueous electrolyte interfaces. Proceedings of the National Academy of Sciences 118, e2105154118 (2021).

Carrillo F.J., Bourg I.C. Capillary and viscous fracturing during drainage in porous media. Physical Review E 103, 063106 (2021).

Kleber M., Bourg I.C., Coward E.K., Hansel C.M., Myneni S.C.B., Nunan N. Dynamic interactions at the mineral-organic matter interface. Nature Reviews Earth & Environment 2, 402-421 (2021).

Carrillo F.J., Bourg I.C. Modeling multiphase flow within and around deformable porous materials: A Darcy-Brinkman-Biot approach. Water Resources Research 57, e2020WR028734 (2021). — HybridBiotInterFoam toolkit for OpenFoam.

Yang J.Q., Zhang X., Bourg I.C., Stone H.A. 4D imaging reveals mechanisms of clay-carbon protection and release. Nature Communications 12, 622 (2021). — Highlights in Science Daily and Quanta Magazine.

Willemsen J.A.R., Bourg I.C. Molecular dynamics simulation of the adsorption of per- and polyfluoroalkyl substances (PFASs) on smectite clay. Journal of Colloid and Interface Science 585, 337-346 (2021).

Shen X., Bourg I.C. Molecular dynamics simulations of the colloidal interaction between smectite clay nanoparticles in liquid water. Journal of Colloid and Interface Science 584, 610-621 (2021).

2020

Sun E.W.-H., Bourg I.C. Molecular dynamics simulations of mineral wettability by water vs CO2: thin films, contact angles, and capillary pressure in a silica nanopore. Journal of Physical Chemistry C 124, 25382-25395 (2020).

Carrillo F.J., Bourg I.C., Soulaine C. Multiphase flow modeling in multiscale porous media: An open-source micro-continuum approach. Journal of Computational Physics X 8, 100073 (2020). — HybridPorousInterFoam toolkit for OpenFoam.

Fernandez-Martinez A., Tao J., Wallace A.F., Bourg I.C., Johnson M.R., De Yoreo J.J., Sposito G., Cuello G.J., Charlet L. Curvature-induced hydrophobicity at imogolite-water interfaces. Environmental Sciences: Nano 7, 2759-2772 (2020).

Underwood T.R., Bourg I.C. Large-scale molecular dynamics simulation of the dehydration of a suspension of smectite clay nanoparticles. Journal of Physical Chemistry C 124, 3702-3714 (2020).

2019

Carrillo F.J., Bourg I.C. A Darcy-Brinkman-Biot approach to modeling the hydrology and mechanics of porous media containing macropores and deformable microporous regions. Water Resources Research 55, 8096-8121 (2019).

Wild B., Daval D., Micha, J.-S., Bourg I.C., White C.E., Fernandez-Martinez A. Physical properties of interfacial layers developed on weathered silicates: A case study based on labradorite feldspar. Journal of Physical Chemistry C 123, 24520-24532 (2019).

Willemsen J.A.R., Myneni S.C.B., Bourg I.C. Molecular dynamics simulations of the adsorption of phthalate esters on smectite clay surfaces. Journal of Physical Chemistry C 123, 13624-13636 (2019).

2018

Collin M., Gin S., Dazas B., Mahadevan T., Du J., Bourg I.C. Molecular dynamics simulations of water structure and diffusion in a 1 nm diameter silica nanopore as a function of surface charge and alkali metal counterion identity. Journal of Physical Chemistry C 122, 17764-17776 (2018).

Okumura M., Kerisit S., Bourg I.C., Lammers L.N., Ikeda T., Sassi M., Rosso K.M., Machida M. Radiocesium interaction with clay minerals: Theory and simulation advances post-Fukushima. Journal of Environmental Radioactivity 189, 135-145 (2018).

2017

Gadikota G., Dazas B., Rother G., Cheshire M.C., Bourg I.C. Hydrophobic solvation of gases (CO₂, CH₄, H₂, noble gases) in clay interlayer nanopores. Journal of Physical Chemistry C 121, 26539-26550 (2017).

Bourg I.C., Ajo-Franklin J.B. Clay, water, and salt: Controls on the permeability of fine-grained sedimentary rocks. Accounts of Chemical Research 50, 2067-2074 (2017).

Bourg I.C., Lee S.S., Fenter P., Tournassat C. Stern layer structure and energetics at mica-water interfaces. Journal of Physical Chemistry C 121, 9402-9412 (2017).

Lammers L.N., Bourg I.C., Okumura M., Kolluri K., Sposito G., Machida M. Molecular dynamics simulations of cesium adsorption on illite nanoparticles. Journal of Colloid and Interface Science 490, 608-620 (2017).

2016

Tournassat C., Davis J.A., Chiaberge C., Grangeon S., Bourg I.C. Modeling the acid-base properties of montmorillonite edge surfaces. Environmental Science and Technology 50, 13436-13445 (2016).

Tournassat C., Bourg I.C., Holmboe M., Sposito G., Steefel C.I. Molecular dynamics simulations of anion exclusion in clay interlayer nanopores. Clays and Clay Minerals 64, 374-388 (2016).

Bacle P., Dufreche J.-F., Rotenberg B., Bourg I.C., Marry V. Modeling the transport of water and ionic tracers in a micrometric clay sample. Applied Clay Science 123, 18-28 (2016).

Tinnacher R.M., Holmboe M., Tournassat C., Bourg I.C., Davis J.A. Ion adsorption and diffusion in smectite: Molecular, pore, and continuum scale views. Geochimica et Cosmochimica Acta 177, 130-149 (2016).

2015

Bourg I.C. Sealing shales versus brittle shales: A sharp threshold in the material properties and energy technology uses of fine-grained sedimentary rocks. Environmental Science and Technology Letters 2, 255-259 (2015).

Bourg I.C., Beckingham L.E., DePaolo D.J. The nanoscale basis of CO₂ trapping for geologic storage. Environmental Science and Technology 49, 10265-10284 (2015).

Tournassat C., Steefel C.I., Bourg I.C., Bergaya F. (Eds.) Natural and Engineered Clay Barriers, Developments in Clay Science, Vol. 6, Elsevier (2015).

Bourg I.C., Tournassat C. Self-diffusion of water and ions in clay barriers. In: Natural and Engineered Clay Barriers (C. Tournassat, C.I. Steefel, I.C. Bourg, F. Bergaya, eds.), Developments in Clay Science, Vol. 6, Elsevier, Chapter 6 (2015).

Tournassat C., Bourg I.C., Steefel C.I., Bergaya F. Surface properties of clay minerals. In: Natural and Engineered Clay Barriers (C. Tournassat, C.I. Steefel, I.C. Bourg, F. Bergaya, eds.), Developments in Clay Science, Vol. 6, Elsevier, Chapter 1 (2015).

Chagneau A., Tournassat C., Steefel C.I., Bourg I.C., Gaboreau S., Esteve I., Kupick T., Claret F., Schafer T. Complete restriction of ³⁶Cl^- diffusion by celestite precipitation in densely compacted illite. Environmental Science and Technology Letters 2, 139-143 (2015).

2014

Smit B., Reimer J.A., Oldenburg C.M., Bourg I.C. Introduction to Carbon Capture and Sequestration, The Berkeley Lectures on Energy, Vol. 1, Imperial College Press (2014).

Holmboe M., Bourg I.C. Molecular dynamics simulations of water and sodium diffusion in smectite interlayer nanopores as a function of pore size and temperature. Journal of Physical Chemistry C 118, 1001-1013 (2014).

Eiler J.M., Bergquist B., Bourg I.C., Cartigny P., Farquhar J., Gagnon A.C., Guo W., Halevy I., Hofmann A.E., Larson T.E., Levin N., Schauble E.A., Stolper D. Frontiers of stable isotope geoscience. Chemical Geology 372, 119-143 (2014).

2013

DePaolo D.J., Cole D.R., Navrotsky A., Bourg I.C. (Eds) Geochemistry of Geologic CO2 Sequestration, Reviews in Mineralogy and Geochemistry, Vol. 77, Mineralogical Society of America (2013).

Hamm L.M., Bourg I.C., Wallace A.F., Rotenberg B. Molecular simulation of CO2- and CO3-brine-mineral systems. In: Geochemistry of Geologic CO2 Sequestration (D.J. DePaolo, D.R. Cole, A. Navrotsky, I.C. Bourg, eds.), Reviews in Mineralogy and Geochemistry, Vol. 77, Mineralogical Society of America, pp. 189-228 (2013).

2012

Hofmann A.E., Bourg I.C., DePaolo D.J. Ion desolvation as a mechanism for kinetic isotope fractionation in aqueous systems. Proceedings of the National Academy of Sciences 109, 18689-18694 (2012).

Bourg I.C., Steefel C.I. Molecular dynamics simulations of water structure and diffusion in silica nanopores. Journal of Physical Chemistry C 116, 11556-11564 (2012).

Nielsen L.C., Bourg I.C., Sposito G. Predicting CO2-water interfacial tension under pressure and temperature conditions of geologic CO2 storage. Geochimica et Cosmochimica Acta 81, 28-38 (2012).

2011

Bourg I.C., Sposito G. Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl-CaCl2) solutions. Journal of Colloid and Interface Science 360, 701-715 (2011).

Bourg I.C., Sposito G. Ion exchange phenomena. In: Handbook of Soil Sciences, Properties and Processes, 2^nd ed. (P.M. Huang, Y. Li, M.E. Sumner, eds.), CRC Press, Boca Raton, Chapter 16 (2011).

2010

Bourg I.C., Sposito G. Connecting the molecular scale to the continuum scale for diffusion processes in smectite-rich porous media. Environmental Science and Technology 44, 2085-2091 (2010).

Bourg I.C., Richter F.M., Christensen J.N., Sposito G. Isotopic mass dependence of alkali metal cation diffusion coefficients in liquid water. Geochimica et Cosmochimica Acta 74, 2249-2256 (2010).

2008

Bourg I.C., Sposito G. Isotopic fractionation of noble gases by diffusion in liquid water: Molecular dynamics simulations and hydrologic applications. Geochimica et Cosmochimica Acta 72, 2237-2247 (2008).

Bourg I.C., Sposito G., Bourg A.C.M. Modeling the diffusion of Na+ in compacted water-saturated Na-bentonite as a function of pore water ionic strength. Applied Geochemistry 23, 3635-3641 (2008).

Bourg I.C. Comment on "Modeling sulfur isotope fractionation and differential diffusion during sulfate reduction in sediments of the Cariaco Basin" by M.A. Donahue, J.P. Werne, C. Meile and T.W. Lyons. Geochimica et Cosmochimica Acta 72, 5852-5854 (2008).

2007

Bourg I.C., Sposito G. Molecular dynamics simulation of kinetic isotope fractionation during the diffusion of ionic species in liquid water. Geochimica et Cosmochimica Acta 71, 5583-5589 (2007).

Bourg I.C., Sposito G., Bourg A.C.M. Modeling the acid-base surface chemistry of montmorillonite. Journal of Colloid and Interface Science 312, 297-310 (2007).

Bourg I.C., Sposito G., Bourg A.C.M. Modeling cation diffusion in compacted water-saturated sodium bentonite at low ionic strength. Environmental Science and Technology 41, 8118-8122 (2007).

2006

Bourg I.C., Sposito G., Bourg A.C.M. Tracer diffusion in compacted, water-saturated bentonite. Clays and Clay Minerals 54, 363-374 (2006).

2003

Bourg I.C., Bourg A.C.M., Sposito G. Modeling diffusion and adsorption in compacted bentonite: a critical review. Journal of Contaminant Hydrology 61, 293-302 (2003).