This paper investigates the average dielectric permittivity （^-ε） in the Maier-Meier theory for calculating the dielectric anisotropy （△ε） of nematic liquid crystals.For the reason that ^-ε of nematics has the...This paper investigates the average dielectric permittivity （^-ε） in the Maier-Meier theory for calculating the dielectric anisotropy （△ε） of nematic liquid crystals.For the reason that ^-ε of nematics has the same expression as the dielectric permittivity of the isotropic state,the Onsager equation for isotropic dielectric was used to calculate it.The computed ^-ε shows reasonable agreement with the results of the numerical methods used in the literature.Molecular parameters,such as the polarizability and its anisotropy,the dipole moment and its angle with the molecular long axis,were taken from semi-empirical quantum chemistry （MOCPAC/AM1） modeling.The calculated values of △ε according to the Maier-Meier equation are in good agreement with the experimental results for the investigated compounds having different core structures and polar substituents.展开更多
According to the ion and molecule coexistence theory, the activity model of Fe-Si-B ternary system was es- tablished, and the influence of ratio ：Csi/XZe, boron content and temperature, etc. on the activity of the me...According to the ion and molecule coexistence theory, the activity model of Fe-Si-B ternary system was es- tablished, and the influence of ratio ：Csi/XZe, boron content and temperature, etc. on the activity of the melt com- pound was investigated. The results show that the FeB activity is high in the liquid iron, when Xsl/XFo is 0. 5 ; the ac- tivity of boron increases with increasing the boron content for different contents of xe and xs, and the activity of boron at the ratio xFo = 0.4 is about one order of magnitude higher than that for the XFo = 0. 8; The activities of the melt compound were also affected by temperature, but the influencing extent was little. The equal activity diagrams of silicon and boron were drawn for the first time according to the model results.展开更多
Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other p...Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.展开更多
Deoxyribonucleic acid(DNA) carries the genetic information in all living organisms. It consists of two interwound single-stranded(ss) strands, forming a double-stranded(ds) DNA with a right-handed double-helical confo...Deoxyribonucleic acid(DNA) carries the genetic information in all living organisms. It consists of two interwound single-stranded(ss) strands, forming a double-stranded(ds) DNA with a right-handed double-helical conformation. The two strands are held together by highly specific basepairing interactions and are further stabilized by stacking between adjacent basepairs. A transition from a dsDNA to two separated ssDNA is called melting and the reverse transition is called hybridization. Applying a tensile force to a dsDNA can result in a particular type of DNA melting, during which one ssDNA strand is peeled away from the other. In this work, we studied the kinetics of strand-peeling and hybridization of short DNA under tensile forces. Our results show that the force-dependent strand-peeling and hybridization can be described with a simple two-state model. Importantly, detailed analysis of the force-dependent transition rates revealed that the transition state consists of several basepairs dsDNA.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos 60578035 and 60736042)the Science Foundation of Jilin Province of China (Grant Nos 20050520 and 20050321-2)
文摘This paper investigates the average dielectric permittivity （^-ε） in the Maier-Meier theory for calculating the dielectric anisotropy （△ε） of nematic liquid crystals.For the reason that ^-ε of nematics has the same expression as the dielectric permittivity of the isotropic state,the Onsager equation for isotropic dielectric was used to calculate it.The computed ^-ε shows reasonable agreement with the results of the numerical methods used in the literature.Molecular parameters,such as the polarizability and its anisotropy,the dipole moment and its angle with the molecular long axis,were taken from semi-empirical quantum chemistry （MOCPAC/AM1） modeling.The calculated values of △ε according to the Maier-Meier equation are in good agreement with the experimental results for the investigated compounds having different core structures and polar substituents.
基金Item Sponsored by National Key Technology Research and Development Program in 11th Five-Year Plan of China(2009BAB45B05)
文摘According to the ion and molecule coexistence theory, the activity model of Fe-Si-B ternary system was es- tablished, and the influence of ratio ：Csi/XZe, boron content and temperature, etc. on the activity of the melt com- pound was investigated. The results show that the FeB activity is high in the liquid iron, when Xsl/XFo is 0. 5 ; the ac- tivity of boron increases with increasing the boron content for different contents of xe and xs, and the activity of boron at the ratio xFo = 0.4 is about one order of magnitude higher than that for the XFo = 0. 8; The activities of the melt compound were also affected by temperature, but the influencing extent was little. The equal activity diagrams of silicon and boron were drawn for the first time according to the model results.
基金Project supported by the National Natural Science Foundation of China(Grand Nos.11147158 and 11264020)the Natural Science Foundation of Jiangxi Province,China(Grand No.2010GQW0031)the Scientific Research Program of the Education Bureau of Jiangxi Province,China(Grand No.GJJ12483)
文摘Using the density functional B3P86/cc-PV5Z method, the geometric structure of BH molecule under different external electric fields is optimized, and the bond lengths, dipole moments, vibration frequencies, and other physical properties parameters are obtained. On the basis of setting appropriate parameters, scanning single point energies are obtained by the same method and the potential energy curves under different external fields are also obtained. These results show that the physical property parameters and potential energy curves may change with external electric field, especially in the case of reverse direction electric field. The potential energy function without external electric field is fitted by Morse potential, and the fitting parameters are obtained which are in good agreement with experimental values. In order to obtain the critical dissociation electric parameter, the dipole approximation is adopted to construct a potential model fitting the corresponding potential energy curve of the external electric field. It is found that the fitted critical dissociation electric parameter is consistent with numerical calculation, so that the constructed model is reliable and accurate. These results will provide important theoretical and experimental reference for further studying the molecular spectrum, dynamics, and molecular cooling with Stark effect.
基金supported by the Fundamental Research Funds for the Central Universities(Grant No.2013121005)the National Natural Science Foundation of China(Grant Nos.11474237 and 11574310)+1 种基金the 111 Project (Grant No.B16029)the National Research Foundation of Singapore through the NRF Investigatorship and the Mechanobiology Institute
文摘Deoxyribonucleic acid(DNA) carries the genetic information in all living organisms. It consists of two interwound single-stranded(ss) strands, forming a double-stranded(ds) DNA with a right-handed double-helical conformation. The two strands are held together by highly specific basepairing interactions and are further stabilized by stacking between adjacent basepairs. A transition from a dsDNA to two separated ssDNA is called melting and the reverse transition is called hybridization. Applying a tensile force to a dsDNA can result in a particular type of DNA melting, during which one ssDNA strand is peeled away from the other. In this work, we studied the kinetics of strand-peeling and hybridization of short DNA under tensile forces. Our results show that the force-dependent strand-peeling and hybridization can be described with a simple two-state model. Importantly, detailed analysis of the force-dependent transition rates revealed that the transition state consists of several basepairs dsDNA.
