With on-line coupled thermo-gravimetric technique, the thermal decomposition of analyzer-Fourier transform infrared spectrometer lithium hexafluorophosphate （LiPF6） and its gas evolution at inert environment （H2O〈...With on-line coupled thermo-gravimetric technique, the thermal decomposition of analyzer-Fourier transform infrared spectrometer lithium hexafluorophosphate （LiPF6） and its gas evolution at inert environment （H2O〈10 ppm） were studied under both non-isothermal and isothermal conditions. The results showed that the LiPF6 decomposition is a single-stage reaction with LiF as final residue and PF5 as gas product. In addition, its decomposi- tion kinetics was determined as 2D phase boundary movement （cylindrical symmetry） under both non-isothermal and isothermal conditions. Furthermore, the activation energy of LiPF6 decomposition was calculated as 104 and 92 kJ/mol for non-isothermal and isothermal con- ditions, respectively.展开更多
We perform molecular dynamics simulations for water confined between two smooth hydrophobic walls and observe two crystalline structures with one being first reported. Both of these structures obey the ice rule. The n...We perform molecular dynamics simulations for water confined between two smooth hydrophobic walls and observe two crystalline structures with one being first reported. Both of these structures obey the ice rule. The novel ice phase is a flat hexagonal-rhombic trilayer ice, obtained under 1 GPa load at wall separation of 1.0 nm. In this structure, the water molecules in the two layers next to one of the walls （outer layers） and in the middle layer form hexagonal rings and rhombic rings, respectively. For a molecule in the outer layers, three of its four hydrogen bonds are in the same layer, and the other one hydrogen bond connects to the middle layer. For a molecule in the middle layer, only two of its four hydrogen-bonds are located in the same layer, and the other two connect to two different outer layers. Despite their different motifs, the area densities of the three layers are almost equal. The other structure is a flat hexagonal bilayer ice produced at wall separation of 0.8 nm under lateral pressure of 100 MPa, analogous to a system demonstrated by Koga et al [Phys. Rev. Lett. 79, 5262 （1997）]. Both first-order and continuous phase transitions take place in these simulations.展开更多
This paper presents the results of molecular dynamics (MD) simulation on the rutile titanium dioxide and potassium hexatitanate (K2O.6TiO2 or K2Ti6O13) crystal. The interaction of atoms is described by two-body centra...This paper presents the results of molecular dynamics (MD) simulation on the rutile titanium dioxide and potassium hexatitanate (K2O.6TiO2 or K2Ti6O13) crystal. The interaction of atoms is described by two-body central force interatomic potential, which includes Coulombic term, Gilbert-type repulsion term, van der Waals term and Morse-type potential. The optimized crystal structure of rutile TiO2 is in very good agreement with the experimental data in the literature. The present MD simulation also gives several physical properties, including volume thermal expansivity and elastic bulk modulus.展开更多
Premature ovarian failure(POF)is a prevalent gynecological disorder with significant implications for the physical and mental well-being of affected individuals.Liu Wei Di Huang Wan(LWDHW),a Chinese herbal compound,ha...Premature ovarian failure(POF)is a prevalent gynecological disorder with significant implications for the physical and mental well-being of affected individuals.Liu Wei Di Huang Wan(LWDHW),a Chinese herbal compound,has demonstrated efficacy in alleviating the effects of POF.However,the underlying mechanism of action of LWDHW remains unclear.This study aimed to elucidate the potential molecular mechanism of LWDHW in treating POF using network pharmacology and molecular docking techniques.The active ingredients of LWDHW were initially screened through the TCMSP platform.At the same time,the relevant target genes associated with POF were identified using databases such as Disgenet,TTD,Drugbank,Gene Cards,OMIM,and Pharm GKB.Data analysis was conducted using the R language,Cytoscape,and STRING to construct and analyze the traditional Chinese medicine(TCM)regulatory network and protein-protein interaction(PPI)network maps.Subsequently,GO and KEGG enrichment analyses were performed using the R language.Finally,molecular docking was carried out between the protein receptors of the core genes and the corresponding small-molecule ligands.The study revealed 49 components and 189 predicted targets(after de-duplication)of LWDHW,along with 4524 targets(after de-duplication)associated with POF.Through comparative analysis,163 potential genes were identified as common targets of LWDHW and POF,participating in biological processes such as response to chemical substances,molecular function regulation,and signaling receptor binding.Key biological pathways implicated included the MAPK signaling pathway,IL-17 signaling pathway,and HIF-1 signaling pathway,among others.Molecular docking results demonstrated a robust binding ability between the core genes of LWDHW and their corresponding ingredients.In conclusion,this comprehensive analysis provided insights into the potential molecular mechanisms of LWDHW in treating POF.The identified common targets and associated pathways contributed to our understanding of how LWDHW exerted its therapeutic effects,paving the way for further research and clinical applications.It is worth noting that future studies with experimental validation and clinical trials are essential to confirm these findings and establish the safety and efficacy of LWDHW in the treatment of POF.展开更多
Discrete Global Grid Systems(DGGSs) are spatial references that use a hierarchical tessellation of cells to partition and address the entire globe. They provide an organizational structure that permits fast integratio...Discrete Global Grid Systems(DGGSs) are spatial references that use a hierarchical tessellation of cells to partition and address the entire globe. They provide an organizational structure that permits fast integration between multiple sources of large and variable geospatial data sufficient for visualization and analysis. Despite a significant body of research supporting hexagonal DGGSs as the superior choice, the application thereof has been hindered owing in part to the lack of a rational hierarchy with an efficient addressing system. This paper presents an algebraic model of encoding scheme for the Aperture 3 Hexagonal(A3H) DGGS. Firstly, the definition of a grid cell, which is composed of vertices, edges, and a center, is introduced to describe fundamental elements of grids. Secondly, by identifying the grid cell with its center, this paper proves that cell centers at different levels can be represented exactly using a mixed positional number system in the complex plane through the recursive geometric relationship between two successive levels, which reveals that grid cells are essentially special complex radix numbers. Thirdly, it is shown that through the recursive geometric relationship of successive odd or even levels, the mixed positional number system can also be applied to uniquely represent cell centers at different levels under specific constraint conditions, according to which the encoding scheme is designed. Finally, it is shown that by extending the scheme to 20 triangular faces of the regular icosahedron,multi-resolution grids on closed surfaces of the icosahedron are addressed perfectly. Contrast experiments show that the proposed encoding scheme has the advantages of theoretical rigor and high programming efficiency and that the efficiency of cross-face adjacent cell searching is 242.9 times that of a similar scheme. Moreover, the proposed complex radix number representation is an ideal formalized description tool for grid systems. The research ideas introduced herein can be used to create a universal theoretical framework for DGGSs.展开更多
文摘With on-line coupled thermo-gravimetric technique, the thermal decomposition of analyzer-Fourier transform infrared spectrometer lithium hexafluorophosphate （LiPF6） and its gas evolution at inert environment （H2O〈10 ppm） were studied under both non-isothermal and isothermal conditions. The results showed that the LiPF6 decomposition is a single-stage reaction with LiF as final residue and PF5 as gas product. In addition, its decomposi- tion kinetics was determined as 2D phase boundary movement （cylindrical symmetry） under both non-isothermal and isothermal conditions. Furthermore, the activation energy of LiPF6 decomposition was calculated as 104 and 92 kJ/mol for non-isothermal and isothermal con- ditions, respectively.
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.20603032, No.20733004, No.21121003, No.91021004, and No.20933006）, by the Ministry of Science and Technology of China （No.2011CB921400）, the National Excellent DoctoralDissertation of China （No.200736）, the Fundamental Research Funds for the Central Universities （No.WK2340000006, No.WK2060140005, and No.WK2060030012）, and the USTC-HP HPC Project.
文摘We perform molecular dynamics simulations for water confined between two smooth hydrophobic walls and observe two crystalline structures with one being first reported. Both of these structures obey the ice rule. The novel ice phase is a flat hexagonal-rhombic trilayer ice, obtained under 1 GPa load at wall separation of 1.0 nm. In this structure, the water molecules in the two layers next to one of the walls （outer layers） and in the middle layer form hexagonal rings and rhombic rings, respectively. For a molecule in the outer layers, three of its four hydrogen bonds are in the same layer, and the other one hydrogen bond connects to the middle layer. For a molecule in the middle layer, only two of its four hydrogen-bonds are located in the same layer, and the other two connect to two different outer layers. Despite their different motifs, the area densities of the three layers are almost equal. The other structure is a flat hexagonal bilayer ice produced at wall separation of 0.8 nm under lateral pressure of 100 MPa, analogous to a system demonstrated by Koga et al [Phys. Rev. Lett. 79, 5262 （1997）]. Both first-order and continuous phase transitions take place in these simulations.
基金Supported by the Natural Science Foundation of Jiangsu Province(BK97124)the Outstanding Youth Fund of National Natural Science Foundation of China(No.29925616)and the National Natural Science Foundation of China(No.20246002 and No.20236010).
文摘This paper presents the results of molecular dynamics (MD) simulation on the rutile titanium dioxide and potassium hexatitanate (K2O.6TiO2 or K2Ti6O13) crystal. The interaction of atoms is described by two-body central force interatomic potential, which includes Coulombic term, Gilbert-type repulsion term, van der Waals term and Morse-type potential. The optimized crystal structure of rutile TiO2 is in very good agreement with the experimental data in the literature. The present MD simulation also gives several physical properties, including volume thermal expansivity and elastic bulk modulus.
基金Science and Technology Commission Joint Traditional Chinese Medicine Project of Chongqing,China(Grant No.2023MSXM166)。
文摘Premature ovarian failure(POF)is a prevalent gynecological disorder with significant implications for the physical and mental well-being of affected individuals.Liu Wei Di Huang Wan(LWDHW),a Chinese herbal compound,has demonstrated efficacy in alleviating the effects of POF.However,the underlying mechanism of action of LWDHW remains unclear.This study aimed to elucidate the potential molecular mechanism of LWDHW in treating POF using network pharmacology and molecular docking techniques.The active ingredients of LWDHW were initially screened through the TCMSP platform.At the same time,the relevant target genes associated with POF were identified using databases such as Disgenet,TTD,Drugbank,Gene Cards,OMIM,and Pharm GKB.Data analysis was conducted using the R language,Cytoscape,and STRING to construct and analyze the traditional Chinese medicine(TCM)regulatory network and protein-protein interaction(PPI)network maps.Subsequently,GO and KEGG enrichment analyses were performed using the R language.Finally,molecular docking was carried out between the protein receptors of the core genes and the corresponding small-molecule ligands.The study revealed 49 components and 189 predicted targets(after de-duplication)of LWDHW,along with 4524 targets(after de-duplication)associated with POF.Through comparative analysis,163 potential genes were identified as common targets of LWDHW and POF,participating in biological processes such as response to chemical substances,molecular function regulation,and signaling receptor binding.Key biological pathways implicated included the MAPK signaling pathway,IL-17 signaling pathway,and HIF-1 signaling pathway,among others.Molecular docking results demonstrated a robust binding ability between the core genes of LWDHW and their corresponding ingredients.In conclusion,this comprehensive analysis provided insights into the potential molecular mechanisms of LWDHW in treating POF.The identified common targets and associated pathways contributed to our understanding of how LWDHW exerted its therapeutic effects,paving the way for further research and clinical applications.It is worth noting that future studies with experimental validation and clinical trials are essential to confirm these findings and establish the safety and efficacy of LWDHW in the treatment of POF.
基金supported by the National Natural Science Foundation of China (Grant No. 41671410)the Postdoctoral Science Foundation of China (Grant No. 2013T60161)the Excellent Young Scholar Foundation of Information Engineering University (Grant No. 2016610802)
文摘Discrete Global Grid Systems(DGGSs) are spatial references that use a hierarchical tessellation of cells to partition and address the entire globe. They provide an organizational structure that permits fast integration between multiple sources of large and variable geospatial data sufficient for visualization and analysis. Despite a significant body of research supporting hexagonal DGGSs as the superior choice, the application thereof has been hindered owing in part to the lack of a rational hierarchy with an efficient addressing system. This paper presents an algebraic model of encoding scheme for the Aperture 3 Hexagonal(A3H) DGGS. Firstly, the definition of a grid cell, which is composed of vertices, edges, and a center, is introduced to describe fundamental elements of grids. Secondly, by identifying the grid cell with its center, this paper proves that cell centers at different levels can be represented exactly using a mixed positional number system in the complex plane through the recursive geometric relationship between two successive levels, which reveals that grid cells are essentially special complex radix numbers. Thirdly, it is shown that through the recursive geometric relationship of successive odd or even levels, the mixed positional number system can also be applied to uniquely represent cell centers at different levels under specific constraint conditions, according to which the encoding scheme is designed. Finally, it is shown that by extending the scheme to 20 triangular faces of the regular icosahedron,multi-resolution grids on closed surfaces of the icosahedron are addressed perfectly. Contrast experiments show that the proposed encoding scheme has the advantages of theoretical rigor and high programming efficiency and that the efficiency of cross-face adjacent cell searching is 242.9 times that of a similar scheme. Moreover, the proposed complex radix number representation is an ideal formalized description tool for grid systems. The research ideas introduced herein can be used to create a universal theoretical framework for DGGSs.
