Carbon dioxide in silicate melts: A molecular dynamics simulation study

Alejandre, 1995, Molecular-dynamics simulation of the orthobaric densities and surface–tension of water, J. Chem. Phys., 102, 4574, 10.1063/1.469505 Allen, 1987 Anderson, 2009, Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases, J. Phys. Chem. A, 113, 2053, 10.1021/jp808711y Aubaud, 2005, Degassing of CO2 and H2O in submarine lavas from the Society hotspot, Earth Planet Sci. Lett., 235, 511, 10.1016/j.epsl.2005.04.047 Baker, 2005, Volatile diffusion in silicate melts and its effects on melt inclusions, Ann. Geophys., 48, 699 Becker, 2006, Geochemistry of South African on- and off-craton, group I and group II kimberlites: petrogenesis and source region evolution, J. Petrol., 47, 673, 10.1093/petrology/egi089 Behrens, 2004, Determination of the molar absorption coefficient for the infrared absorption band of CO2 in rhyolitic glasses, Am. Mineral., 89, 301, 10.2138/am-2004-2-307 Behrens, 2004, CO2 solubility in dacitic melts equilibrated with H2O–CO2 fluids: implications for modeling the solubility of CO2 in silicic melts, Geochim. Cosmochim. Acta, 68, 4687, 10.1016/j.gca.2004.04.019 Behrens, 2009, Solubility of H2O and CO2 in ultrapotassic melts at 1200 and 1250°C and pressure from 50 to 500MPa, Am. Mineral., 94, 105, 10.2138/am.2009.2796 Bell, 2010, Source of parental melts to carbonatites-critical isotopic constraints, Mineral. Petrol., 98, 77, 10.1007/s00710-009-0059-0 Belonoshko, 1994, Molecular dynamics of MgSiO3 perovskite at high pressures: equation of state, structure and melting transition, Geochim. Cosmochim. Acta, 58, 4039, 10.1016/0016-7037(94)90265-8 Belonoshko, 1996, Molecular dynamics of NaCl (B1 and B2) and MgO (B1) melting: two-phase simulation, Am. Mineral., 81, 303, 10.2138/am-1996-3-404 Belonoshko, 2000, Quasi-Ab initio molecular dynamic study of Fe melting, Phys. Rev. Lett., 84, 3638, 10.1103/PhysRevLett.84.3638 Blank, 1994, Experimental studies of carbon dioxide in silicate melts: solubility, speciation, and stable carbon isotope behavior, Rev. Mineral. Geochem., 30, 157 Blank, 1991, Diffusion of CO2 in rhyolitic melt, EOS Trans. Am. Geophys. Union, 72, 312 Blank, 1993, Solubilities of carbon dioxide and water in rhyolitic melt at 850°C and 750bars, Earth Planet. Sci. Lett., 119, 27, 10.1016/0012-821X(93)90004-S Boldyrev, 1996, Small multiply charged anions as building blocks in chemistry, Acc. Chem. Res., 29, 497, 10.1021/ar960147o Botcharnikov, 2006, Solubility and speciation of C–O–H fluids in andesitic melt at T=1100–1300°C and P=200 and 500MPa, Chem. Geol., 229, 125, 10.1016/j.chemgeo.2006.01.016 Botcharnikov, 2005, Solubility of C–O–H mixtures in natural melts: new experimental data and application range of recent models, Ann. Geophys., 48, 633 Bottinga, 1991, The degassing of Hawaian tholeiite, Bull. Volcanol., 53, 73, 10.1007/BF00265413 Bourgue, 2001, The effects of dissolved CO2 on the density and viscosity of silicate melts: a preliminary study, Earth Planet. Sci. Lett., 193, 57, 10.1016/S0012-821X(01)00491-5 Brearley, 1989, The effect of CO2 on the viscosity of silicate liquids at high-pressure, Geochim. Cosmochim. Acta, 53, 2609, 10.1016/0016-7037(89)90132-4 Brenker, 2007, Carbonates from the lower part of transition zone or even the lower mantle, Earth Planet. Sci. Lett., 260, 1, 10.1016/j.epsl.2007.02.038 Brey, 1976, CO2 solubility and solubility mechanisms in silicate melts at high pressures, Contrib. Mineral. Petrol., 57, 215, 10.1007/BF00405226 Brey, 1976, Solubility of CO2 in Olivine melilitite at high pressures and role of CO2 in the Earth’s upper mantle, Contrib. Mineral. Petrol., 55, 217, 10.1007/BF00372228 Brey, 1991, Carbon dioxide in kimberlitic melts, Neues Jahrb. Mineral. Monatsh., 4, 159 Brey, 2008, Experimental melting of carbonated peridotite at 6–10GPa, J. Petrol., 49, 797, 10.1093/petrology/egn002 Brooker, 1998, The effect of CO2 saturation on immiscibility between silicate and carbonate liquids: an experimental study, J. Petrol., 39, 1905 Brooker, 1990, Three-liquid immiscibility and the origin of carbonatites, Nature, 346, 459, 10.1038/346459a0 Brooker, 1999, Solubility, speciation and dissolution mechanisms for CO2 in melts on the NaAL02–SiO2 join, Geochim. Cosmochim. Acta, 63, 3549, 10.1016/S0016-7037(99)00196-9 Brooker, 2001, Structural controls on the solubility of CO2 in silicate melts. Part I: bulk solubility data, Chem. Geol., 174, 225, 10.1016/S0009-2541(00)00353-3 Brooker, 2001, Structural controls on the solubility of CO2 in silicate melts. Part II: IR characteristics of carbonate groups in silicate glasses, Chem. Geol., 174, 241, 10.1016/S0009-2541(00)00318-1 Canil, 2008, Phase equilibria in a volatile-free kimberlite at 0.1MPa and the search for primary kimberlite magma, Lithos, 105, 111, 10.1016/j.lithos.2008.02.011 Cartigny, 2008, Towards a consistent mantle carbon flux estimate: insights from volatile systematics (H2O/Ce, δD, CO2/Nb) in the North Atlantic mantle (14°N and 34°N), Earth Planet. Sci. Lett., 265, 672, 10.1016/j.epsl.2007.11.011 Chapela, 1977, Computer-simulation of a gas–liquid surface. 1, J. Chem. Soc. Faraday Trans. II, 73, 1133, 10.1039/F29777301133 Cherginets, 2003, On carbonate ion dissociation in molten alkali metal halides at ∼ 800°C, J. Chem. Eng. Data, 48, 463, 10.1021/je0256176 Chessin, 1965, Position and thermal parameters of oxygen atoms in calcite, Acta Crystallogr., 18, 689, 10.1107/S0365110X65001585 Dalton, 1998, The continuum of primary carbonatitic–kimberlitic melt compositions in equilibrium with lherzolite: data from the system CaO–MgO–Al2O3–SiO2–CO2 at 6GPa, J. Petrol., 39, 1953 Dasgupta, 2006, Melting in the Earth’s deep upper mantle caused by carbon dioxide, Nature, 440, 659, 10.1038/nature04612 Dasgupta, 2010, The deep carbon cycle and melting in Earth’s interior, Earth Planet. Sci. Lett., 298, 1, 10.1016/j.epsl.2010.06.039 Dasgupta, 2006, Immiscible transition from carbonate-rich to silicate-rich melts in the 3GPa melting interval of eclogite+CO2 and genesis of silica-undersaturated ocean island lavas, J. Petrol., 47, 647, 10.1093/petrology/egi088 Deines, 2002, The carbon isotope geochemistry of mantle xenoliths, Earth Sci. Rev., 58, 247, 10.1016/S0012-8252(02)00064-8 De Jong, 1980, Polymerization of silicate and aluminate tetrahedra in glasses, melts and aqueous solutions – II. The network modifying effects of Mg2+, K+, Na+, Li+, H+, OH−, F−, Cl−, H2O, CO2 and H3O+ on silicate polymers., Geochim. Cosmochim. Acta, 44, 1627, 10.1016/0016-7037(80)90216-1 Dickens, 1971, Crystal structure of Ca2Na2(CO3)3 (shortite), J. Res. Nat. Bur. Stand. A, 75, 129, 10.6028/jres.075A.013 Dingwell, 1989, Structural relaxation in silicate melts and non-Newtonian melt rheology in geologic processes, Phys. Chem. Miner., 16, 508, 10.1007/BF00197020 Dixon, 1997, Degassing of alkalic basalts, Am. Mineral., 82, 368, 10.2138/am-1997-3-415 Dixon, 1995, An experimental study of water and carbon dioxide solubilities in mid-ocean ridge basaltic liquids. Part I: calibration and solubility models, J. Petrol., 36, 1607 Edgar, 1993, Melting experiments on a SiO2-poor, CaO-rich aphanitic kimberlite from 5–10GPa and their bearing on sources of kimberlite magmas, Am. Mineral., 78, 132 Eggler, 1973, Role of CO2 in melting process in the mantle, Carnegie Inst. Wash. Year Book, 72, 457 Eggler, 1976, Does CO2 cause partial melting in the low-velocity layer of the mantle?, Geology, 4, 69, 10.1130/0091-7613(1976)4<69:DCCPMI>2.0.CO;2 Eggler, 1976, The role of CO2 in the genesis of olivine melilitite: discussion, Contrib. Mineral. Petrol., 55, 231, 10.1007/BF00372229 Eggler, 1978, Carbon dioxide in silicate melts: II. Solubilities of CO2 and H2O in CaMgSi2O6 (diopside) liquids and vapors at pressures to 40kbar, Am. J. Sci., 278, 64, 10.2475/ajs.278.1.64 Falloon, 1989, The solidus of carbonated, fertile peridotite, Earth Planet. Sci. Lett., 94, 364, 10.1016/0012-821X(89)90153-2 Fine, 1985, The speciation of carbon dioxide in sodium aluminosilicate glasses, Contrib. Mineral. Petrol., 91, 105, 10.1007/BF00377759 Fine, 1985, Dissolved carbon dioxide in basaltic glasses: concentrations and speciation, Earth Planet. Sci. Lett., 76, 263, 10.1016/0012-821X(86)90078-6 Fogel, 1990, The solubility of carbon dioxide in rhyolitic melts: a quantitative FTIR study, Am. Mineral., 75, 1311 Foley, 2009, The composition of near-solidus melts of peridotite in the presence of CO2 and H2O between 40 and 60kbar, Lithos, 112, 274, 10.1016/j.lithos.2009.03.020 Forst, 1973 Gaillard, 2003, Rate of hydrogen-iron redox exchange in silicate melts and glasses, Geochim. Cosmochim. Acta, 67, 2427, 10.1016/S0016-7037(02)01407-2 Gerlach, 2002, Carbon dioxide emission rate of Kilauea volcano: implications for primary magma and the summit reservoir, J. Geophys. Res., 107, 2189, 10.1029/2001JB000407 Ghosh, 2009, Solidus of carbonated peridotite from 10 to 20GPa and origin of magnesiocarbonatite melt in the Earth’s deep mantle, Chem. Geol., 262, 17, 10.1016/j.chemgeo.2008.12.030 Ghosh, 2007, Stability of carbonated magmas at the base of the Earth’s upper mantle, Geophys. Lett., 34, 223121, 10.1029/2007GL031349 Giordano, 2003, The kinetic fragility of natural silicate melts, J. Phys. Condens. Matter, 15, S945, 10.1088/0953-8984/15/11/318 Giordano, 2006, Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature, J. Chem. Phys., 125, 0545041, 10.1063/1.2215609 Girnis, 2005, Conditions and mechanisms of generation of kimberlite magmas, Geol. Ore Deposits, 47, 524 Graham, 1991, Mid-ocean ridge popping rocks: implications for degassing at ridge crests – comment, Earth Planet. Sci. Lett., 105, 568, 10.1016/0012-821X(91)90194-M Gudfinnsson, 2005, Continuous gradations among primary carbonatitic, kimberlitic, melilititic, basaltic, picritic, and komatiitic melts in equilibrium with garnet lherzolite at 3–8GPa, J. Petrol., 46, 1645, 10.1093/petrology/egi029 Guillot, 2002, Chemical reactivity and phase behavior of NH4Cl by molecular dynamics simulations. I. Solid–solid and solid–fluid equilibria, J. Chem. Phys., 116, 2047, 10.1063/1.1431591 Guillot, 2002, Chemical reactivity and phase behavior of NH4Cl by molecular dynamics simulations. II.The liquid–vapor coexistence curve, J. Chem. Phys., 116, 2058, 10.1063/1.1431591 Guillot, 2007, A computer simulation study of natural silicate melts. Part I: low pressure properties, Geochim. Cosmochim. Acta, 71, 1249, 10.1016/j.gca.2006.11.015 Guillot, 2007, A computer simulation study of natural silicate melts. Part II: high pressure properties, Geochim. Cosmochim. Acta, 71, 4538, 10.1016/j.gca.2007.05.029 Hammouda, 2003, High-pressure melting of carbonated eclogite and experimental constraints on carbon recycling and storage in the mantle, Earth Planet. Sci. Lett., 214, 357, 10.1016/S0012-821X(03)00361-3 Hekinian, 1973, Popping rocks and lava tubes from the Mid-Atlantic Rift Valley at 36°N, Nature, 245, 371, 10.1038/245371a0 Hirschmann, 2009, The H/C ratio of Earth’s near-surface and deep reservoirs, and consequences for deep Earth volatile cycles, Chem. Geol., 262, 4, 10.1016/j.chemgeo.2009.02.008 Holloway, 1998, Graphite-melt equilibria during mantle melting: constraints on CO2 in MORB magmas and the carbon content of the mantle, Chem. Geol., 147, 89, 10.1016/S0009-2541(97)00174-5 Holloway, 1976, Solubility of CO2 in haplokimberlite liquids at high pressures on join Ca2SiO4Mg2SiO4CO2, Trans. Am. Geophys. Union, 57 Holloway, 1994, Application of experimental results to C–O–H species in natural melts, Rev. Mineral. Geochem., 30, 187 Ishii, 1996, Density dependence of structure of supercritical carbon dioxide along an isotherm, J. Chem. Phys., 105, 7011, 10.1063/1.471990 Jakobsson, 1997, Solubility of water and carbon dioxide in an icelandite at 1400°C and 10kilobars, Contrib. Mineral. Petrol., 127, 129, 10.1007/s004100050270 Jambon, 1994, Earth degassing and large-scale geochemical cycling of volatile elements, Rev. Mineral., 30, 479 Javoy, 1991, The volatiles record of a popping” rock from the Mid-Atlantic Ridge at 14°N: chemical and isotopic composition of gas trapped in the vesicles, Earth Planet. Sci. Lett., 107, 598, 10.1016/0012-821X(91)90104-P Javoy, 1986, Carbon and nitrogen isotopes in the mantle, Chem. Geol., 57, 41, 10.1016/0009-2541(86)90093-8 Jendrzejewski, 1997, Carbon solubility in mid-ocean ridge basaltic melt at low pressures (250–1950bar), Chem. Geol., 138, 81, 10.1016/S0009-2541(96)00176-3 Kavanagh, 2009, Temperature changes in ascending kimberlite magma, Earth Planet. Sci. Lett., 286, 404, 10.1016/j.epsl.2009.07.011 Kennett, 1995, Constraints on seismic velocities in the Earth from traveltimes, Geophys. J. Int., 122, 108, 10.1111/j.1365-246X.1995.tb03540.x Keppler, 2003, Carbon solubility in olivine and the mode of carbon storage in the Earth’s mantle, Nature, 424, 414, 10.1038/nature01828 Keshav, 2005, Kimberlite petrogenesis: insights from clinopyroxene-melt partitioning experiments at 6GPa in the CaO–MgO–Al2O3–SiO2–CO2 system, Geochim. Cosmochim. Acta, 69, 2829, 10.1016/j.gca.2005.01.012 Kiczenski, 2005, The effect of fictive temperature on the structure of E-glass: a high resolution, multinuclear NMR study, J. Non-Cryst. Solids, 351, 46, 10.1016/j.jnoncrysol.2005.09.026 King, 2002, CO2 solubility and speciation in intermediate (andesitic) melts: the role of H2O and composition, Geochim. Cosmochim. Acta, 66, 1627, 10.1016/S0016-7037(01)00872-9 Kjarsgaard, 1988, Liquid immiscibility and the origin of alkali-poor carbonatites, Mineral. Mag., 52, 43, 10.1180/minmag.1988.052.364.04 Kjarsgaard, 1991, Nephelinite–carbonatite liquid immiscibility at Shombole volcano, East Africa: petrographic and experimental evidence, Mineral. Petrol., 43, 293, 10.1007/BF01164532 Kjarsgaard, 2009, Geochemistry of hypabyssal kimberlites from Lac de Gras, Canada: comparisons to a global database and applications to the parent magma problem, Lithos, 112, 236, 10.1016/j.lithos.2009.06.001 Kohara, 2004, Glass formation at the limit of insufficient network formers, Science, 303, 1649, 10.1126/science.1095047 Kohara, 1998, The structure of LiKCO3 studied by ab initio calculations and Raman spectroscopy, J. Phys. Chem. Solids, 59, 1477, 10.1016/S0022-3697(98)00225-X Kohn, 1991, 13C MAS NMR: a method for studying CO2 speciation in glasses, Geochim. Cosmochim. Acta, 55, 3879, 10.1016/0016-7037(91)90082-G Kopylova, 2007, Searching for parental kimberlite melt, Geochim. Cosmochim. Acta, 71, 3616, 10.1016/j.gca.2007.05.009 Koura, 1996, Alkali carbonates: Raman spectroscopy, ab initio calculations and structure, J. Mol. Struct., 382, 163, 10.1016/0022-2860(96)09314-3 Kraft, 1991, Carbonate stability in the Earth’s mantle – A vibrational study of aragonite and dolomite at high pressures and temperatures, J. Geophys. Res., 96, 17997, 10.1029/91JB01749 Kubicki, 1995, Structural roles of CO2 and [CO3]2− in fully polymerized sodium aluminosilicate melts and glasses, Geochim. Cosmochim. Acta, 59, 683, 10.1016/0016-7037(94)00317-F Lange, 1994, The effect of H2O, CO2 and F on the density and viscosity of silicate melts, Miner. Soc. Am. Rev., 30, 331 Lange, 1987, Densities of Na2O–K2O–CaO–MgO–FeO– Fe2O3–Al2O3–TiO2–SiO2 liquids: new measurements and derived partial molecular properties, Geochim. Cosmochim. Acta, 51, 2931, 10.1016/0016-7037(87)90368-1 Lee, 1996, Liquid immiscibility in the join NaAlSi3O8–CaCO3 to 25GPa and the origin of calciocarbonatite magmas, J. Petrol., 37, 1125, 10.1093/petrology/37.5.1125 Lee, 1998, Petrogenesis of carbonatite magmas from mantle to crust, constrained by the system CaO–(MgO+FeO∗)–(Na2O+K2O)–(SiO2+Al2O3+TiO2)–CO2, J. Petrol., 39, 495, 10.1093/petroj/39.3.495 Lee, 2010, Upside-down differentiation and generation of a ‘primordial’ lower mantle, Nature, 463, 930, 10.1038/nature08824 Lesne, 2010, The carbon dioxide solubility in alkali basalts: an experimental study, Contrib. Mineral. Petrol. Litasov, 2010, The solidus of carbonated eclogite in the system CaO–Al2O3–MgO–SiO2–Na2O–CO2 to 32GPa and carbonatite liquid in the deep mantle, Earth Planet. Sci. Lett., 295, 115, 10.1016/j.epsl.2010.03.030 Liu, 2003, New density measurements on carbonate liquids and the partial molar volume of the CaCO3 component, Contrib. Mineral. Petrol., 146, 370, 10.1007/s00410-003-0505-7 Luth, 2006, Experimental study of the CaMgSi2O6–CO2 system at 4–8GPa, Contrib. Mineral. Petrol., 151, 141, 10.1007/s00410-005-0051-6 McDonough, 1995, The composition of the Earth, Chem. Geol., 120, 223, 10.1016/0009-2541(94)00140-4 McDonough, 1998, Mineralogy and composition of the upper mantle, Rev. Mineral., 37, 139 Markgraf, 1985, High-temperature structure refinements of calcite and magnesite, Am. Mineral., 70, 590 Marty, 1998, CO2 fluxes from mid-ocean ridges, arcs and plumes, Chem. Geol., 145, 233, 10.1016/S0009-2541(97)00145-9 Mattey, 1991, Carbon dioxide solubility and carbon isotope fractionation in basaltic melt, Geochim. Cosmochim. Acta, 55, 3467, 10.1016/0016-7037(91)90508-3 Mattey, 1990, Carbon isotopic fractionation between CO2 vapour, silicate and carbonate melts: an experimental study to 30kbar, Contrib. Mineral. Petrol., 104, 492, 10.1007/BF01575626 Minarik, 1998, Complications to carbonate melt mobility due to the presence of an immiscible silicate melt, J. Petrol., 39, 1965, 10.1093/petroj/39.11-12.1965 Mitchell, 2005, Carbonatites and carbonatites and carbonatites, Can. Mineral., 43, 2049, 10.2113/gscanmin.43.6.2049 Mitchell, 2008, Petrology of hypabyssal kimberlites: relevance to primary magma compositions, J. Volcanol. Geotherm. Res., 174, 1, 10.1016/j.jvolgeores.2007.12.024 Moore, 1998, The transition from carbonate to silicate melts in the CaO–MgO–SiO2–CO2 system, J. Petrol., 39, 1943 Morris, 2002, The melting lines of model systems calculated from coexistence simulations, J. Chem. Phys., 116, 9352, 10.1063/1.1474581 Morizet, 2001, Annealing experiments on CO2-bearing jadeite glass: an insight into the true temperature dependence of CO2 speciation in silicate melts, Mineral. Mag., 701, 10.1180/0026461016560001 Morizet, 2002, CO2 in haplo-phonolite melt: solubility, speciation and carbonate complexation, Geochim. Cosmochim. Acta, 66, 1809, 10.1016/S0016-7037(01)00893-6 Morizet, 2007, The influence of H2O and CO2 on the glass transition temperature: insights into the effects of volatiles on magma viscosity, Eur. J. Mineral., 19, 657, 10.1127/0935-1221/2007/0019-1751 Morizet, 2010, C–O–H fluid solubility in haplobasalt under reducing conditions: an experimental study, Chem. Geol., 10.1016/j.chemgeo.2010.09.011 Mysen, 1976, The role of volatiles in silicate melts: solubility of carbon dioxide and water in feldspar, pyroxene, and feldspathoı¨d melts to 30kbar and 1625°C, Am. J. Sci., 276, 969, 10.2475/ajs.276.8.969 Mysen, 1980, Solubility mechanisms of carbon dioxide in silicate melts: a Raman spectroscopic study, Am. Mineral., 65, 885 Mysen, 1980, The solubility behavior of CO2 in melts on the join NaAlSi3O8–CaAl2Si2O8–CO2 at high pressures and temperatures: a Raman spectroscopic study, Am. Mineral., 65, 1166 Mysen, 2005 Mysen, 1975, Solubility of carbon dioxide in melts of andesite, tholeiite and olivine nephelinite composition to 30kbar pressure, Contrib. Mineral. Petrol., 53, 227, 10.1007/BF00382441 Mysen, 1976, Carbon dioxide in silicate melts and crystals. Part I: solubility measurements, Am. J. Sci., 276, 455, 10.2475/ajs.276.4.455 Nowak, 2004, Argon and CO2 on the race track in silicate melts: a tool for the development of a CO2 speciation and diffusion model, Geochim. Cosmochim. Acta, 68, 5127, 10.1016/j.gca.2004.06.002 Nowak, 2003, Carbon dioxide speciation in silicate melts: a restart, Earth Planet. Sci. Lett., 207, 131, 10.1016/S0012-821X(02)01145-7 Ohtani, 2001, Density of basaltic melt at high pressure and stability of the melt at the base of the lower mantle, Earth Planet. Sci. Lett., 193, 69, 10.1016/S0012-821X(01)00505-2 Pan, 1991, The pressure and temperature dependence of carbon dioxide solubility in tholeiitic basalt melts, Geochim. Cosmochim. Acta, 55, 1587, 10.1016/0016-7037(91)90130-W Panina, 2008, Liquid immiscibility in deep-seated magmas and the generation of carbonatite melts, Geochem. Int., 46, 448, 10.1134/S0016702908050029 Parr, 1995, Density-functional theory of the electronic structure of molecules, Ann. Rev. Phys. Chem., 46, 701, 10.1146/annurev.pc.46.100195.003413 Pavese, 1996, Modelling of the thermal dependence of structural and elastic properties of calcite, CaCO3, Phys. Chem. Miner., 23, 89, 10.1007/BF00202303 Pawley, 1992, The effect of oxygen fugacity on the solubility of carbon–oxygen fluids in basaltic melt, Earth Planet. Sci. Lett., 110, 213, 10.1016/0012-821X(92)90049-2 Perdew, 2009, Some fundamental issues in ground-state density functional theory: a guide for the perplexed, J. Chem. Theory Comput., 5, 902, 10.1021/ct800531s Peterson, 1989, Peralkaline nephelinites. I. Comparative petrology of Shombole and Oldoinyo L’engai, East Africa, Contrib. Mineral. Petrol., 101, 458, 10.1007/BF00372219 Porbatzki, 2001, Annealing CO2-bearing silicate glasses: a key to quantify CO2 species in silicate melts?, Beih. Eur. J. Mineral., 13, 143 Rai, 1983, Temperature dependence of CO2 solubility in high pressure quenched glasses of diopside composition, Geochim. Cosmochim. Acta, 47, 953, 10.1016/0016-7037(83)90161-8 Reynolds, 1997, Petrological systematics of the mid-Atlantic ridge south of Kane: implications for ocean crust formation, J. Geophys. Res. B, 102, 14915, 10.1029/97JB00391 Ringwood, 1992, Origin of kimberlites and related magmas, Earth Planet. Sci. Lett., 113, 521, 10.1016/0012-821X(92)90129-J Rivera, 2003, Molecular simulations of liquid–liquid interfacial properties: water–n-alkane and water–methanol–n-alkane systems, Phys. Rev. E, 67, 11603, 10.1103/PhysRevE.67.011603 Russell, 2003, High-temperature limits on viscosity of non-Arrhenian silicate melts, Am. Mineral., 88, 1390, 10.2138/am-2003-8-924 Saal, 2002, Vapour undersaturation in primitive mid-ocean-ridge basalt and the volatile content of Earth’s upper mantle, Nature, 419, 451, 10.1038/nature01073 Saharay, 2004, Ab-initio molecular-dynamics study of supercritical carbon dioxide, J. Chem. Phys., 120, 9694, 10.1063/1.1701838 Saharay, 2007, Evolution of intermolecular structure and dynamics in supercritical carbon dioxide with pressure: an ab initio molecular dynamics study, J. Phys. Chem. B, 111, 387, 10.1021/jp065679t Santillán, 2005, An infrared study of carbon-oxygen bonding in magnesite to 60GPa, Am. Mineral., 90, 1669, 10.2138/am.2005.1703 Sarda, 1990, Mid-ocean ridge popping rocks: implications for degassing at ridge crests, Earth Planet. Sci. Lett., 97, 268, 10.1016/0012-821X(90)90047-2 Shcheka, 2006, Carbon solubility in mantle minerals, Earth Planet. Sci. Lett., 245, 730, 10.1016/j.epsl.2006.03.036 Shilobreyeva, 1989, Solubility of CO2 in magmatic melts at high temperatures and pressures, Geokhimiya, 7, 950 Sierralta, 2002, The influence of bulk composition on the diffusivity of carbon dioxide in Na aluminosilicate melts, Am. Mineral., 87, 1710, 10.2138/am-2002-11-1221 Smith, 1996, DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package, J. Mol. Graphics, 14, 136, 10.1016/S0263-7855(96)00043-4 Span, 1996, A new equation of state for carbon dioxide covering the fluid region from the triple-point temperature to 1100K at pressures up to 800MPa, J. Phys. Ref. Data, 25, 1509, 10.1063/1.555991 Sparks, 2006, Dynamical constraints on kimberlite volcanism, J. Volcanol. Geotherm. Res., 155, 18, 10.1016/j.jvolgeores.2006.02.010 Sparks, 2009, The nature of erupting kimberlite melts, Lithos, 112, 429, 10.1016/j.lithos.2009.05.032 Spera, 1980, Carbon dioxide in igneous petrogenesis: I. Aspects of the dissolution of CO2 in silicate liquids, Contrib. Mineral. Petrol., 74, 55, 10.1007/BF00375489 Spera, 1981, Carbon dioxide in igneous petrogenesis: II. Fluid dynamics of mantle metasomatism, Contrib. Mineral. Petrol., 77, 56, 10.1007/BF01161502 Spera, 1984, Carbon dioxide in petrogenesis III: role of volatiles in the ascent of alkaline magma with special reference to xenolith-bearing mafic lavas, Contrib. Mineral. Petrol., 88, 217, 10.1007/BF00380167 Spickenbom, 2005, Diffusion of Ar and CO2 in Na aluminosilicate melts, Geophys. Res. Abs., 7, 3436 Spickenbom, 2010, Carbon dioxide and argon diffusion in silicate melts: insights into the CO2 speciation in magmas, Geochim. Cosmochim. Acta, 74, 6541, 10.1016/j.gca.2010.08.022 Stagno, 2010, Carbon speciation in the asthenosphere: experimental measurements of the redox conditions at which carbonate-bearing melts coexist with graphite or diamond in peridotite assemblages, Earth Planet. Sci. Lett., 300, 72, 10.1016/j.epsl.2010.09.038 Stebbins, 2008, Temperature effects on non-bridging oxygen and aluminum coordination number in calcium aluminosilicate glasses and melts, Geochim. Cosmochim. Acta, 72, 910, 10.1016/j.gca.2007.11.018 Stefanovich, 1998, Ab initio study of the stabilization of multiply charged anions in water, J. Phys. Chem. B, 21, 4205, 10.1021/jp980766+ Sterner, 1994, An equation of state for carbon dioxide valid from zero to extreme pressures, Contrib. Mineral. Petrol., 117, 362, 10.1007/BF00307271 Stolper, 1988, Experimental determination of the solubility of carbon dioxide in molten basalt at low pressure, Earth Planet. Sci. Lett., 87, 397, 10.1016/0012-821X(88)90004-0 Stolper, 1987, Solubility of carbon dioxide in albitic melt, Am. Mineral., 72, 1071 Tamic, 2001, The solubility of H2O and CO2in rhyolitic melts in equilibrium with a mixed CO2–H20 fluid phase, Chem. Geol., 174, 333, 10.1016/S0009-2541(00)00324-7 Taylor, 1990, The dissolution mechanism of CO2 in aluminosilicate melts – infrared spectroscopic constraints on the cationic environment of dissolved [CO3]2−, Eur. J. Mineral., 2, 547, 10.1127/ejm/2/5/0547 Thibault, 1994, Solubility of CO2 in a Ca-rich leucite: effects of pressure, temperature, and oxygen fugacity, Contrib. Mineral. Petrol., 116, 216, 10.1007/BF00310701 Thomsen, 2008, Melting of carbonated pelites at 2 5–5.0GPa, silicate–carbonatite liquid immiscibility, and potassium–carbon metasomatism of the mantle, Earth Planet Sci. Lett., 267, 17, 10.1016/j.epsl.2007.11.027 Tingle, 1988, Beta track auto radiography and infrared spectroscopy bearing on the solubility of CO2 in albite melt at 2GPa and 1450°C, Contrib. Mineral. Petrol., 100, 222, 10.1007/BF00373588 Tossell, 1995, Calculation of the 13C NMR shieldings of the CO2 complexes of aluminosilicates, Geochim. Cosmochim. Acta, 59, 1299, 10.1016/0016-7037(95)00044-Z Van Gunsteren, 1990, Computer simulation of molecular dynamics: methodology, applications, and perspectives in chemistry, Angew. Chem. Int., 29, 992, 10.1002/anie.199009921 Vuilleumier, 2009, Computer modeling of natural silicate melts: what can we learn from ab initio simulations, Geochim. Cosmochim. Acta, 73, 6313, 10.1016/j.gca.2009.07.013 Watson, 1991, Diffusion of dissolved CO2 and Cl in hydrous silicic to intermediate magmas, Geochim. Cosmochim. Acta, 55, 1897, 10.1016/0016-7037(91)90031-Y Watson, 1982, Diffusion of dissolved carbonate in magmas: experimental results and applications, Earth Planet. Sci. Lett., 61, 346, 10.1016/0012-821X(82)90065-6 Wendlandt, 1980, Melting phase relations of natural peridotite+CO2 as a function of degree of partial melting at 15 and 30kbar, Am. Mineral., 65, 37 White, 1990, The effect of H2O and CO2 on the viscosity of sanidine liquid at high-pressures, J. Geophys. Res. B, 95, 15683, 10.1029/JB095iB10p15683 Wilding, 2008, In situ diffraction studies of magnesium silicate liquids, J. Mater. Sci., 43, 4707, 10.1007/s10853-007-2356-5 Wilding, 2010, Changes in the local environment surrounding magnesium ions in fragile MgO–SiO2 liquids, Euro. Phys. Lett., 89, 260051, 10.1209/0295-5075/89/26005 Wilson, 2007, An integrated model of kimberlite ascent and eruption, Nature, 447, 53, 10.1038/nature05692 Wyllie, 1975, Peridotite, kimberlite and carbonatite explained in the system CaO–MgO–SiO2–CO2, Geology, 3, 621, 10.1130/0091-7613(1975)3<621:PKACEI>2.0.CO;2 Wyllie, 1998, Model system controls on conditions for formation of magnesiocarbonatite and calciocarbonatite magmas from the mantle, J. Petrol., 39, 1885, 10.1093/petroj/39.11-12.1885 Yee, 1992, Fourier transform infrared spectroscopy of molecular interactions of heptafluoro-1-butanol or 1-butanol in supercritical carbon dioxide and supercritical haxane, J. Phys. Chem., 96, 6172, 10.1021/j100194a017 Zhang, 1991, Water diffusion in a basaltic melt, Nature, 351, 306, 10.1038/351306a0 Zhang, 1993, Distribution of carbon and nitrogen in Earth, Earth Planet. Sci. Lett., 117, 331, 10.1016/0012-821X(93)90088-Q Zhang, 2005, An optimized molecular potential for carbon dioxide, J. Chem. Phys., 122, 2145071, 10.1063/1.1924700