Database of Thermodynamic Properties for Aqueous Organic Compounds

Plyasunova, Natalia V.; Plyasunov, Andrey V.; Shock, Everett L.

doi:10.1023/b:ijot.0000028472.63853.2d

Cited by 50 publications

(62 citation statements)

References 18 publications

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“…Generally, log K values of minerals obtained directly from solubility measurements were incorporated to the dataset without modification. In a few cases equilibrium constants were taken from the EQ3/6 database but SUPCRT92 (Johnson et al, 1992) and the SLOP.98 modified SUPCRT database (Shock et al, 1997;Plyasunova et al, 2004) was used for computing log K values for other minerals. Attempts were made to maintain as much consistency as possible within the developed dataset as described in detail in following subsections.…”

Section: Methodsmentioning

confidence: 99%

Development and evaluation of a thermodynamic dataset for phases of interest in CO2 mineral sequestration in basaltic rocks

2012

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Keywords: Thermodynamic dataset CO 2 -waterbasalt interaction Geochemical modeling CO 2 geological storage In situ CO 2 mineral sequestration A B S T R A C T A thermodynamic dataset describing 36 mineral reactions of interest for CO 2 -water-basalt interaction associated with CO 2 mineral sequestration in basaltic formations is presented. Mineral selection for the dataset is based on extensive review of natural analogs of water-basalt interaction at low and elevated CO 2 conditions. Widely used thermodynamic databases did not contain the mineral assemblage needed for successfully simulating the alteration processes observed in nature as important primary and secondary minerals were found to be missing. The EQ3/6 V7.2b database is the primary source for aqueous equilibrium constants in the developed dataset but reactions for four missing Al-hydroxy complexes were added. Recently published thermodynamic data were compiled for most of the minerals considered in this study. Mineral solubility constants obtained directly from measurements were compiled to the dataset without modification but SUPCRT was used for computing solubility constants when such data was not available. In order to verify that the presented dataset can capture alterations observed in nature, simulations of CO 2 -water-basalt interaction were carried out at low and elevated CO 2 conditions and compared to observed basalt alteration in Iceland and Greenland. Overall simulated and observed alteration are in good agreement, both at low and elevated CO 2 conditions, suggesting the dataset to be well suited for simulations of e.g. CO 2 -water-basalt interaction associated with CO 2 mineral sequestration in basalts.

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Section: Methodsmentioning

confidence: 99%

Development and evaluation of a thermodynamic dataset for phases of interest in CO2 mineral sequestration in basaltic rocks

2012

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“…Specifically, 11 experimental hydration enthalpies and entropies from ORCHYD, a database of experimental hydration properties, 144 were added to FreeSolv. Calculated and experimental enthalpies have a Kendall τ of 0.77±0.05, and a Pearson R of 0.87±0.03 (see SI).…”

Section: We Updated Freesolv the Free Community Solvation Free Energmentioning

confidence: 99%

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

et al. 2017

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Solvation free energies can now be calculated precisely from molecular simulations, providing a valuable test of the energy functions underlying these simulations. Here, we briefly review “alchemical” approaches for calculating the solvation free energies of small, neutral organic molecules from molecular simulations, and illustrate by applying them to calculate aqueous solvation free energies (hydration free energies). These approaches use a non-physical pathway to compute free energy differences from a simulation or set of simulations and appear to be a particularly robust and general-purpose approach for this task. We also present an update (version 0.5) to our FreeSolv database of experimental and calculated hydration free energies of neutral compounds and provide input files in formats for several simulation packages. This revision to FreeSolv provides calculated values generated with a single protocol and software version, rather than the heterogeneous protocols used in the prior version of the database. We also further update the database to provide calculated enthalpies and entropies of hydration and some experimental enthalpies and entropies, as well as electrostatic and nonpolar components of solvation free energies.

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“…Amend and Helgeson (1997a) C 3 -C 8 alkenes, alkynes and ketones (aq) Shock and Helgeson (1990) C 1 -C 50 , C 60 , C 70 , C 80 , C 90 , and C 100 alkanes (cr, lq, g) Helgeson et al (1998) Richard (2001) Isoprenoids, steroids, tricyclic diterpenoids, hopanoids and polynuclear aromatic hydrocarbons (cr, lq) Richard and Helgeson (1998) Polyethers, polyesters and double ether-bonded and double ester-bonded n-alkanes (cr) Richard and Helgeson (1998) Normal and branched alkanes, alkenes and dienes, alkynes and diynes, alkylbenzenes, cycloalkanes, cycloalkenes, normal, isomeric, unsaturated and cyclic alcohols, ketones, aliphatic ethers, esters, monoterpenes, polysulfides and nitriles (aq) a Plyasunova et al (2004) Entries in the first half of the table were taken from a similar table (Amend and Shock, 2001). a 25°C and 1 bar only.…”

Section: Groups Of Compounds Referencementioning

confidence: 99%