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Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMOtherm.

ABSTRACT: We estimated aqueous solubilities and activity coefficients of atmospherically relevant highly oxidized multifunctional organic compounds in binary mixtures with water at temperatures between 278.15 and 338.15 K, using the COSMOtherm program. Physicochemical properties of organic aerosol constituents are needed in the modeling of atmospheric aerosol processes. As experimental data are often impossible to obtain, reliable estimates from theoretical approaches are a promising path to fill this gap. We investigated the effect of intramolecular hydrogen bonds on the estimation of these condensed-phase properties, attempting to improve the agreement between experimental and estimated values. Citric, tartaric, malic, and maleic acids, which are often used in atmospheric models as representatives of oxidized compounds, were selected to benchmark our calculations. In addition, we estimated aqueous solubilities and activity coefficients of ?-pinene-derived organosulfates and highly oxidized isoprene-derived organic compounds, for which no experimental data are available. Our results indicate that the absolute aqueous solubility and activity coefficient estimates of citric, tartaric, malic, and maleic acids, and likely other multifunctional organics, can be improved significantly by selecting conformers on the basis of their intramolecular hydrogen bonding in COSMOtherm calculations.

SUBMITTER: Hyttinen N

PROVIDER: S-EPMC7297446 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMO<i>therm</i>.

Hyttinen Noora N Prisle Nønne L NL

The journal of physical chemistry. A 20200602 23

We estimated aqueous solubilities and activity coefficients of atmospherically relevant highly oxidized multifunctional organic compounds in binary mixtures with water at temperatures between 278.15 and 338.15 K, using the COSMO<i>therm</i> program. Physicochemical properties of organic aerosol constituents are needed in the modeling of atmospheric aerosol processes. As experimental data are often impossible to obtain, reliable estimates from theoretical approaches are a promising path to fill t ...[more]

PMID: 32420745

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Project description:Considerable advancements have recently been achieved in porcine somatic cell nuclear transfer (SCNT), but the efficiency remains low. Donor cell size might play an important role in SCNT, but its effects in pigs remain unclear. This study aimed to evaluate the efficiency of porcine SCNT by selecting donor cells of suitable size. Porcine fetal fibroblasts (PFFs) were divided into three groups, group S (small, d ≤ 13 μm), group M (medium, 13 μm<d ≤ 18 μm), and group L (large, d > 18 μm), and their biological characteristics were analyzed. Next, SCNT was performed using PFFs of different sizes to evaluate the developmental potential of reconstructed embryos. The data showed that PFFs in groups S, M and L accounted for 17.5%, 47.7% and 34.8% of cells, respectively. Morphologically, cells in group S exhibited clear and regular cell membranes and nuclei, whereas cells in groups M and L displayed varying degrees of cell membrane protuberance, karyo-pyknosis, autophagy and mitochondrial abnormalities. In addition, the growth status and proliferation capabilities of cells in group S were significantly better than those of group M and group L. The percentage of cells at G0/G1 in group S and M were significantly greater than group L. The senescence rate of group S was lower than group M and group L. The apoptosis rate of group S was significantly lower than that of group L but comparable to that of group M . The cleavage rate of group S was also significantly greater than that of group M but comparable to that of group L . The blastocyst rate of group S was significantly greater than that of group M and group L. The blastocyst cell numbers of group S were also significantly greater than those of group M and group L. These findings suggested that small PFFs with a diameter of less than 13 μm are more suitable donor cells for SCNT in pigs.Abbreviations: DMEM: Dulbecco's modified Eagle's medium; FBS: Fetal bovine serum; PBS: Phosphate buffer saline; PFFs: Porcine fetal fibroblast cells; SCNT: Somatic cell nuclear transfer.

Dataset Information

Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMOtherm.

Publications

Improving Solubility and Activity Estimates of Multifunctional Atmospheric Organics by Selecting Conformers in COSMO<i>therm</i>.

Similar Datasets

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