100,627 research outputs found
Benchmarking the SPARC software program for estimating solubilities of naphthalene and anthracene in organic solvents
No full textThe SPARC software program was benchmarked for calculating the solubilities of two representative polyaromatic hydrocarbons (PAHs), naphthalene and anthracene, in a range of organic solvents at various temperatures. Although SPARC was able to reasonably approximate the solubilities of naphthalene in some organic solvents, gross errors were obtained for other solvents. For anthracene, poor prediction performance was observed in all solvents considered. Overall, the results suggest that SPARC is currently not suitable for accurately predicting the solubilities of representative PAHs relevant for the petroleum sector in various organic solvents
Structures, enthalpies of formation, and ionization energies for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives: A G4MP2 theoretical study
No full textGas phase standard state (298.15 K, 1 atm) structures, enthalpies of formation, and ionization energies (IEs) were calculated at the G4MP2 composite method level of theory for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives. Increasing nitrogen content increases the enthalpies of formation for the carbon-nitrogen, nitrogen-phosphorus, and silicon-nitrogen binary cubanes, with the opposite enthalpies of formation trend for increasing phosphorus content within the carbon-phosphorus, nitrogen-phosphorus, and silicon-phosphorus derivatives. Varying carbon/silicon content in the carbon-silicon cubanes results in no general trends for enthalpies of formation. Isomerization enthalpies within the homolog groups having more than one isomer vary widely with atomic composition and substitution patterns. Increasing nitrogen content of the carbon-nitrogen and nitrogen-phosphorus derivatives increases the IE, increasing silicon content in the carbon-silicon cubanes and phosphorus content of the carbon-phosphorus cubanes decreases the IE, while no IE clear trends are evident based on relative atomic content for the silicon-nitrogen and silicon-phosphorus compounds. The binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives are predicted to display potentially tunable thermodynamic stability and redox behavior depending on the atom identities and relative positions
A G4MP2 theoretical study on the gas phase enthalpies of formation for various polycyclic aromatic hydrocarbons (PAHs) and other C~10~ through C~20~ unsaturated hydrocarbons
No full textGas phase enthalpies of formation at 298.15 and 1 atm (Δ~f~H~(g),298K~) were calculated using the atomization approach at the G4MP2 composite method level of theory for 86 polyaromatic hydrocarbons (PAHs) and other C~10~ through C~20~ unsaturated hydrocarbons. Where available, good agreement with prior experimental data and/or high level theoretical estimates was obtained. Linear regressions between semiempirical MNDO, MNDO-d, AM1, PM3, RM1, and PM6 estimated Δ~f~H~(g),298K~ and the corresponding G4MP2 values were employed to obtain G4MP2 corrected semiempirical Δ~f~H~(g),298K~ for a suite of 156 C~11~ through C~42~ unsaturated hydrocarbons and PAHs
axionCAMB 2.0
No full textAxionCamb is a modified version of the publicly available code CAMB, which is available at http://camb.info/ and on GitHub at https://github.com/cmbant/CAMB AxionCamb computes cosmological observables for comparison with data. This is normally the CMB power spectra (T,E,B,\phi in auto and cross power), but also includes the matter power spectrum. axionCAMB 2.0, incorporating changes made by Rayne Liu, Wayne Hu, and Daniel Grin
Potential role of 2,2'-biphenylquinones in the carcinogenic/anti-cancer activity of dioxins
No full textModes of carcinogenicity for the well-known environmental contaminant 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) have been investigated over the past several decades. However, the mechanisms underlying TCDD carcinogenicity are still unclear. Recent work also suggests TCDD may have anti-cancer activity. Based on established photochemical generation of reactive 2,2'-biphenylquinone intermediates from dioxins, a novel toxicological mechanism for TCDD that may be operative is proposed. 2,2'-Biphenylquinones may be obtained via biochemical activation of dioxins such as TCDD, and these intermediates may play a role in expressing both the carcinogenic and anti-cancer activities of this important contaminant class. The broader research community is encouraged to consider this potential new mechanism for dioxin toxicology in the design of future studies, the positive or negative findings from which will supplement the datasets developed by previous and current research groups
Re-evaluating the list of high-production chemicals predicted to become Arctic contaminants
No full textThe large number of historical and current organic chemicals in commerce, and the ability of these compounds to make their way from industrial to remote regions, has resulted in concerted efforts to predict which chemicals have the capacity to migrate from where they are used/disposed to areas such as the Arctic. A suite of 120 high production volume chemicals has been recently screened from an initial dataset of >100,000 compounds and listed as potential Arctic contaminants. In the current work, we critically assess members of this proposed list for their possible rapid reactivity in environmental systems that would prevent substantial accumulation or transport in the environment and accumulation in vivo, as well as whether the investigated physicochemical properties are adequate for the intended environmental screening purposes
Letter, [Author unclear] to Paulina T. Merritt
No full textHandwritten letter to Paulina Merritt from an unknown author, October 1, 1876.
Historical temporal trends in overwinter and spring snowpack for the Okanagan and Similkameen River watersheds in south-central British Columbia, Canada
No full textPotential historical temporal trends in the overwinter and spring snowpack were investigated for the Canadian portions of the Okanagan and Similkameen Valleys in south-central British Columbia. Significant evidence is available that the Okanagan and Similkameen River watersheds are exhibiting both spatially and temporally heterogeneous declines in snowpacks over the past several decades, but whether the causes are part of a natural cycle or result from longer term climatic changes is not clear. The variability in the magnitude, timing, and location of any significant time trends in snowpack decline also precludes efforts towards developing reliable hydrologic models that reflect a response to potential future changes in snowpack patterns for these regions of British Columbia
Octanol/water distribution coefficients of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates: Comparison of the IEFPCM-UFF, CPCM, and SMD solvation models
No full textThe octanol/water distribution coefficients (log D~ow~) of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates (PFSAs) were calculated using the M062X/6-311++G(d,p) and MP2/6-311++G(d,p)//M062X/6-311++G(d,p) levels of theory and the IEFPCM-UFF, CPCM, and SMD solvation models. At both levels of theory with all solvation models, absolute log D~ow~ calculated for the straight chain C~1~ through C~7~ PFSAs display a substantial negative bias against available experimental data and expected trends by several log units. However, the SMD solvation model achieves accurate relative log D~ow~ accuracy, yielding fragmental contributions of a -CF~2~- group towards the log D~ow~ of 0.51+/-0.02 to 0.54+/-0.01 units (-3.0+/-0.1 to -3.1+/-0.1 kJ/mol), in good agreement with the experimental value of 0.61 units (-3.4+/-0.1 kJ/mol). In contrast, the IEFPCM-UFF and CPCM solvation models exhibit either invariant log D~ow~ with increasing perfluoro-n-alkyl chain length (CPCM) or a modestly decreasing trend (IEFPCM-UFF)
Performance of the M062X density functional against the ISOL set of benchmark isomerization energies for large organic molecules
No full textGas phase standard state (298.15 K, 1 atm) isomerization energies were calculated using the M062X functional with the QZVP, 6-311++G(d,p), 6-311++G(2d,2p), and cc-pVTZ basis sets against the 24 reactions in the ISOL set of benchmark isomerization energies for large organic molecules. The M062X functional appears to offer comparable isomerization energy prediction performance to the best performing currently available dispersion corrected functionals against this benchmark dataset
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