RESUMO
Vapor liquid equilibria (VLE) and condensed phase properties of carbon dioxide and sulfur dioxide are calculated using first principles Monte Carlo (FPMC) simulations to assess the performance of several density functionals, notably PBE-D3, BLYP-D3, PBE0-D3, M062X-D3, and rVV10. GGA functionals were used to compute complete vapor liquid coexistence curves (VLCCs) to estimate critical properties, while the hybrid and nonlocal van der Waals functionals were used only for computing density at a single state point due to the high computational cost. Our results show that the BLYP-D3 functional performs well in predicting VLE properties for both molecules when compared with other functionals. In the liquid phase, pair correlation functions reveal that there is not a significant difference in the location of the peak for the first solvation shell while the peak heights are different for different functionals. Overall, the BLYP-D3 functional is a good choice for modeling VLE of acidic gases with significant environmental implications such as CO2 and SO2 . © 2017 Wiley Periodicals, Inc.
RESUMO
Health equity is the state in which everyone has fair and just opportunities to attain their highest level of health. The field of human genomics has fallen short in increasing health equity, largely because the diversity of the human population has been inadequately reflected among participants of genomics research. This lack of diversity leads to disparities that can have scientific and clinical consequences. Achieving health equity related to genomics will require greater effort in addressing inequities within the field. As part of the commitment of the National Human Genome Research Institute (NHGRI) to advancing health equity, it convened experts in genomics and health equity research to make recommendations and performed a review of current literature to identify the landscape of gaps and opportunities at the interface between human genomics and health equity research. This Perspective describes these findings and examines health equity within the context of human genomics and genomic medicine.
Assuntos
Genômica , Equidade em Saúde , Humanos , Genômica/métodos , Estados Unidos , Genoma Humano , National Human Genome Research Institute (U.S.)RESUMO
As the COVID-19 pandemic moved beyond the initial heavily impacted and urbanized Northeast region of the United States, hotspots of cases in other urban areas ensued across the country in early 2020. In South Carolina, the spatial and temporal patterns were different, initially concentrating in small towns within metro counties, then diffusing to centralized urban areas and rural areas. When mitigation restrictions were relaxed, hotspots reappeared in the major cities. This paper examines the county-scale spatial and temporal patterns of confirmed cases of COVID-19 for South Carolina from March 1st-September 5th, 2020. We first describe the initial diffusion of the new confirmed cases per week across the state, which remained under 2,000 cases until Memorial Day weekend (epi week 23) then dramatically increased, peaking in mid-July (epi week 29), and slowly declining thereafter. Second, we found significant differences in cases and deaths between urban and rural counties, partially related to the timing of the number of confirmed cases and deaths and the implementation of state and local mitigations. Third, we found that the case rates and mortality rates positively correlated with pre-existing social vulnerability. There was also a negative correlation between mortality rates and county resilience patterns, as expected, suggesting that counties with higher levels of inherent resilience had fewer deaths per 100,000 population.