Density Functional Theory Calculations on the Interstellar Formation of Biomolecules

The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of DFT calculations in understanding the chemistry that occurs in star-forming regions. We survey investigations into the formation of biologically-relevant compounds such as nucleobases in the interstellar medium, and also covers the formation of both achiral and chiral amino acids, as well as biologically-relevant molecules such as sugars, and nitrogen-containing polycyclic aromatic hydrocarbons. Additionally, DFT calculations are used to estimate the potential barriers for chemical reactions in astronomical environments. We conclude by noting several areas that require more research, such as the formation pathways of chiral amino acids, complex sugars and other biologically-important molecules, and the role of environmental factors in the formation of interstellar biomolecules

X-Ray Flares of Gamma-Ray Bursts: Quakes of Solid Quark Stars?

We propose a star-quake model to understand X-ray flares of both long and short Gamma-ray bursts (GRBs) in a solid quark star regime. Two kinds of central engines for GRBs are available if pulsar-like stars are actually (solid) quark stars, i.e., the SNE-type GRBs and the SGR-type GRBs. It is found that a quark star could be solidified about 10^3 to 10^6 s later after its birth if the critical temperature of phase transition is a few MeV, and then a new source of free energy (i.e., elastic and gravitational ones, rather than rotational or magnetic energy) could be possible to power GRB X-ray flares.Comment: 8 pages, latex file. 2 figures. To appear in Science in China Series

Measurement of Urban Expansion and Spatial Correlation of Central Yunnan Urban Agglomeration Using Nighttime Light Data

The Central Yunnan Urban Agglomeration (CYUA) is an important zone of western development in China. The clarification of the spatial structure and changing trends in CYUA could help promote the coordinated development of the CYUA and enhance the overall competitiveness of the region. Based on data from the Yunnan Statistical Yearbook and the nighttime light data, this paper extracts the urban built-up area of the CYUA and analyzes the urban expansion and urban spatial connection intensity of the CYUA from 2000 to 2018 by using the urban gravity center model and the gravity model. The results show the following: (1) From 2000 to 2018, the urban built-up area of the CYUA expanded rapidly, and the urban built-up area increased by 369.35%, with Kunming accounting for 45.41% of the increased area. Kunming was the main contributor to the increase in the urban built-up area in the CYUA. From 2000 to 2018, the urban built-up areas of the CYUA were scattered in various mountain basins. (2) Overall, the urban gravity center of the CYUA has moved to Kunming, and the distance of the urban gravity center has increased since 2005, indicating that urban expansion has accelerated since 2005. (3) The development of the CYUA is extremely unbalanced. The urban spatial connection intensity between Kunming city, Yuxi city, and Qujing city, and Yi Autonomous Prefecture of Chuxiong is relatively strong, while the urban spatial connection intensity among cities other than Kunming is weak. Overall, the CYUA is characterized by stellar radiation with Kunming city as the core and Yuxi city as the secondary core

Gas-phase formation of interstellar nucleobases from dehydrogenated formamide and vinyl cyanide

Context. Cytosine, thymine, and uracil are three of the five primary nucleobases that function as the fundamental units of the genetic code in nucleic acids. In searching the extraterrestrial origins of microscopic life, previous studies have reported formation routes of nucleobases in interstellar ice analogs. The present work explores the possibility that nucleobases could form from small molecules through gas-phase reactions in the interstellar medium (ISM). Aims. We aim to search energetically favorable synthetic routes toward the formation of cytosine, thymine, and uracil via gas-phase reactions, using first principles calculations. Based on the computation of a reaction energy barrier and reactant formation energy, we tried to identify the specific interstellar environments favorable to the formation of the nucleobases, with respect to the previously reported detection of relevant reactants in the ISM. Methods. Density functional theory calculations were carried out to investigate the chemical reaction pathways using the M06 functional with 6-31+G(d,p)/6-311++G(d,p) basis sets. An ab initio Møller-Plesset perturbation theory in the second order (MP2) was also used to corroborate the results. Results. We report synthetic routes toward the formation of cytosine, thymine, and uracil through gas-phase reactions between partially dehydrogenated formamide (H2NCHO) and vinyl cyanide (H2CCHCN). The most energetically favorable pathway to the formation of 1H-pyrimidin-2-one (C4H4N2O), a direct precursor of nucleobases, was found in a molecule-radical reaction between HNCHO and H2CCHCN, with an energy barrier of 19.3 kcal mol−1. The energy barriers for the optimal reaction pathways between C4H4N2O and amino, methyl, or hydroxyl to finally produce cytosine, thymine, or uracil are about 11.3, 18.6, or 19.9 kcal mol−1, respectively. Conclusions. The optimal energy barriers of 19.3 and 23.8 kcal mol−1 roughly correspond to a reaction rate coefficient of 10−11 cm3 s−1 at 180 and 220 K, respectively. This indicates that the reaction could be thermally feasible through a gas-phase reaction in hot molecular cores or in the inner part of the protoplanetary disks. In contrast, the energy barriers for the reactions between other dehydrogenated radicals and molecules are relatively high, which corresponds to the extinction energy of far-ultraviolet photons in photo-dissociation regions. Furthermore, the computed pathways suggest that prior H migration in the reactants could be the key rate-determining process for the synthesis of the primary nucleobases

Multi-Label Symptom Analysis and Modeling of TCM Diagnosis of Hypertension

Traditional Chinese Medicine (TCM) has been used for diagnosis of hypertension and has significant advantages. Symptom analysis and modeling of TCM provides a way for the clinician to produce a service to users to accurately and efficiently diagnose hypertension. In this study, an ensemble learning framework based on network clustering analysis with information fusion is proposed. We first analyze the frequency distribution and cluster heat map of TCM hypertension clinical cases, and establish a network based on the syndrome and symptom of cases. Through the analysis of community networks, we get the dominant and subordinate syndrome and construct a sub-classifier to co-train and improve the performance of the classifier. Then we use ML-KNN and RAkEL-SVM multi-label classifiers to train and test the cases. Considering the result of 10-fold cross validation, we discover that ML-KNN and RAkEL-SVM with information fusion have better performance than traditional learning methods without information fusion. For all evaluation criteria, the average precision of ML-KNN is higher, and the F-Measure does not vary substantially. But the averaged recall of RAkEL-SVM is significantly higher