This paper reports a classical molecular dynamics study of the potential of mean forces(PMFs),association constants,microstructures K^+-Cl^- ion pair in supercritical fluids.The constrained MD method is used to derive...This paper reports a classical molecular dynamics study of the potential of mean forces(PMFs),association constants,microstructures K^+-Cl^- ion pair in supercritical fluids.The constrained MD method is used to derive the PMFs of K^+-Cl^- ion pair from 673 to 1273 K in low-density water(0.10-0.60 g/cm).The PMF results show that the contact ion-pair(CIP) state is the one most energetically favored for a K^+-Cl^- ion pair.The association constants of the K^+-Cl^- ion pair are calculated from the PMFs,indicating that the K^+-Cl^- ion pair is thermodynamically stable.It gets more stable as T increases or water density decreases.The microstructures of the K^+-Cl^- ion pair in the CIP and solvent-shared ion-pair states are characterized in detail.Moreover,we explore the structures and stabilities of the KCl-Au(I)/Cu(I) complexes by using quantum mechanical calculations.The results reveal that these complexes can remain stable for T up to1273 K,which indicates that KCl may act as a ligand complexing ore-forming metals in hydrothermal fluids.展开更多
The corrosion inhibition characteristics of aqueous extract of seeds of Melia azedarach L.(MA) have been studied as eco-friendly green inhibitor for corrosion control of C-steel in 2 mol·L^(-1) HCl solution by gr...The corrosion inhibition characteristics of aqueous extract of seeds of Melia azedarach L.(MA) have been studied as eco-friendly green inhibitor for corrosion control of C-steel in 2 mol·L^(-1) HCl solution by gravimetric and electrochemical methods. The results depict that, the extract inhibits efficiently the corrosion of carbon steel in hydrochloric acid. The efficiency of extract is increased with increasing the extract concentration but independent on the studied temperature. The adsorption of the extract components onto the steel surface was found to be spontaneous, and follows Langmuir adsorption isotherm. The surface morphology of C-steel, in the absence and presence of MA extract in 2.0 mol·L^(-1) hydrochloric acid solution, was studied using scanning electron microscopy(SEM).展开更多
Abstract: The authors found five sodium (Na+) and chloride (Cl-.) hyperaccumulating halophytes in the Temperate Desert of Xinjiang, China and studied two of them (Suaeda salsa (L.) Pall. and Kalidium folium (Pall.) Mo...Abstract: The authors found five sodium (Na+) and chloride (Cl-.) hyperaccumulating halophytes in the Temperate Desert of Xinjiang, China and studied two of them (Suaeda salsa (L.) Pall. and Kalidium folium (Pall.) Moq.). K. folium and S. salsa had a NaCl content of 32.1% and 29.8%, respectively, on a dry weight basis. X-ray microanalysis of the Na+ in the vacuole, apoplasts and cytoplasm of the two plants indicated a ratio of 7.3:5.6:1.0 in K. folium and 7.3:6.6:1.0 in S. salsa. These data show that K. folium and S. salsa both have a high Na+ and Cl- accumulating capacity, which is related to high activity of tonoplast H+-ATPase and H+-PPase.展开更多
Using the Bs meson wave function extracted from non-leptonic Bs decays, we reevaluate the rare decays Bs→l＋l- γ,（l=e,μ） in the Standard Model, including two kinds of contributions from the magnetic-penguin opera...Using the Bs meson wave function extracted from non-leptonic Bs decays, we reevaluate the rare decays Bs→l＋l- γ,（l=e,μ） in the Standard Model, including two kinds of contributions from the magnetic-penguin operator with virtual and real photons. We find that contributions to the exclusive decays from the magnetic-penguin operator b→sγ with real photons, which were regarded as negligible in the previous literature, are large and the branching ratios Bs→l＋l-γ are enhanced by a factor of almost 2. With the predicted branching ratios of the order of 10-8, it is expected that these radiative dileptonic decays will be detected in LHC-b and B factories in the near future.展开更多
基金National Science Foundation of China(Nos.41222015,41273074,41425009,and 41572027)Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund(the second phase)+1 种基金the Foundation for the Author of National Excellent Doctoral Dissertation of P.R.China (No.201228)Newton International Fellowship Program and the financial support from the State Key Laboratory at Nanjing University
文摘This paper reports a classical molecular dynamics study of the potential of mean forces(PMFs),association constants,microstructures K^+-Cl^- ion pair in supercritical fluids.The constrained MD method is used to derive the PMFs of K^+-Cl^- ion pair from 673 to 1273 K in low-density water(0.10-0.60 g/cm).The PMF results show that the contact ion-pair(CIP) state is the one most energetically favored for a K^+-Cl^- ion pair.The association constants of the K^+-Cl^- ion pair are calculated from the PMFs,indicating that the K^+-Cl^- ion pair is thermodynamically stable.It gets more stable as T increases or water density decreases.The microstructures of the K^+-Cl^- ion pair in the CIP and solvent-shared ion-pair states are characterized in detail.Moreover,we explore the structures and stabilities of the KCl-Au(I)/Cu(I) complexes by using quantum mechanical calculations.The results reveal that these complexes can remain stable for T up to1273 K,which indicates that KCl may act as a ligand complexing ore-forming metals in hydrothermal fluids.
文摘The corrosion inhibition characteristics of aqueous extract of seeds of Melia azedarach L.(MA) have been studied as eco-friendly green inhibitor for corrosion control of C-steel in 2 mol·L^(-1) HCl solution by gravimetric and electrochemical methods. The results depict that, the extract inhibits efficiently the corrosion of carbon steel in hydrochloric acid. The efficiency of extract is increased with increasing the extract concentration but independent on the studied temperature. The adsorption of the extract components onto the steel surface was found to be spontaneous, and follows Langmuir adsorption isotherm. The surface morphology of C-steel, in the absence and presence of MA extract in 2.0 mol·L^(-1) hydrochloric acid solution, was studied using scanning electron microscopy(SEM).
基金国家重点基础研究发展计划(973计划)，the Foundation of Excellent Young/Scientists of Shandong Province
文摘Abstract: The authors found five sodium (Na+) and chloride (Cl-.) hyperaccumulating halophytes in the Temperate Desert of Xinjiang, China and studied two of them (Suaeda salsa (L.) Pall. and Kalidium folium (Pall.) Moq.). K. folium and S. salsa had a NaCl content of 32.1% and 29.8%, respectively, on a dry weight basis. X-ray microanalysis of the Na+ in the vacuole, apoplasts and cytoplasm of the two plants indicated a ratio of 7.3:5.6:1.0 in K. folium and 7.3:6.6:1.0 in S. salsa. These data show that K. folium and S. salsa both have a high Na+ and Cl- accumulating capacity, which is related to high activity of tonoplast H+-ATPase and H+-PPase.
基金Supported by National Natural Science Foundation of China(11005006,11172008)Ri Xin Foundation of BJUT
文摘Using the Bs meson wave function extracted from non-leptonic Bs decays, we reevaluate the rare decays Bs→l＋l- γ,（l=e,μ） in the Standard Model, including two kinds of contributions from the magnetic-penguin operator with virtual and real photons. We find that contributions to the exclusive decays from the magnetic-penguin operator b→sγ with real photons, which were regarded as negligible in the previous literature, are large and the branching ratios Bs→l＋l-γ are enhanced by a factor of almost 2. With the predicted branching ratios of the order of 10-8, it is expected that these radiative dileptonic decays will be detected in LHC-b and B factories in the near future.
