Molecular dynamics simulations were carried out to study the internal energy and microstructure of potassium dihydrogen phosphates （KDP） solution at different temperatures. The water molecule was treated as a simple...Molecular dynamics simulations were carried out to study the internal energy and microstructure of potassium dihydrogen phosphates （KDP） solution at different temperatures. The water molecule was treated as a simple-point-charge model, while a seven-site model for the dihydrogen phosphate ion was adopted. The internal energy functions and the radial distribution functions of the solution were studied in detail. An unusually large local particle number density fluctuation was observed in the system at saturation temperature. It has been found that the specific heat of oversaturated solution is higher than that of unsaturated solution, which indicates the solution experiences a crystallization process below saturation temperature. The radial distribution function between the oxygen atom of water and the hydrogen atom of the dihydrogen phosphate ion shows a very strong hydrogen bond structure. There are strong interactions between potassium cation and oxygen atom of dihydrogen phosphate ion in KDP solution, and much more ion pairs were formed in saturated solution.展开更多
First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated resu...First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2 O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H2 O molecule. Hence, the influence of H2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.展开更多
The watermiscible room temperature ionic liquid 1butyl3methylimidazolium tetrafluorob orate （[bmim] [BF4]） is a model system for studying the interactions between ionic liquid and water molecules. In this work the o...The watermiscible room temperature ionic liquid 1butyl3methylimidazolium tetrafluorob orate （[bmim] [BF4]） is a model system for studying the interactions between ionic liquid and water molecules. In this work the orientational structure of the low concentrated aqueous solution of [bmim] [BF4] at the air/liquid interface was investigated by sum frequency gener ation vibrational spectroscopy. It has been found that at very low concentrations, the butyl chain exhibited a significant gauche defect, indicating a disordered conformation; and the cation ring oriented with a fairly small tilting angle at the surface. When the concentration increased, the cation ring tended to lie flat at the surface, and the gauche defects of the butyl chain decreased due to the intermolecular chainchain interactions and the consequent more ordered interfacial molecular arrangement. Additionally, the antisymmetric stretching mode in the PPP and SPS spectra exhibited a peak shift, showing that there exists more than one kind of orientation or chemical environment for the butyl CH3 group. These results may shed new light on understanding the surface behavior of watermiscible ionic liquids as well as the imidazolium based surfactants.展开更多
Hydrophilic characteristics of rocks are affected by their microscopic pore structures,which clearly change after water absorption.Water absorption tests and scanning electron microscopic（SEM） experiments on rock sa...Hydrophilic characteristics of rocks are affected by their microscopic pore structures,which clearly change after water absorption.Water absorption tests and scanning electron microscopic（SEM） experiments on rock samples,located at a site in Tibet,China,were carried out Changes of rock pore structures before and after water absorption were studied with the distribution of pore sizes and fractal characteristics of pores.The results show that surface porosities,fractal dimensions of pores and the complexity of pore structures increased because the number of new small pores produced increased or the original macropore flow channels were expanded after rocks absorbed water.There were points of inflection on their water absorption curves.After water absorption of other rocks,surface porosities and fractal dimensions of pores and complexity of pore structures decreased as the original pore flow channels became filled.Water absorption curves did not change.Surface porosity and the pore fractal dimensions of rocks have good linear relationships before and after water absorption.展开更多
Graphene oxide （GO） contains numerous functional groups that facilitate the intercalation of polar solvents. The properties and applications of GO are closely related to its interlayer spacing. We report on the chan...Graphene oxide （GO） contains numerous functional groups that facilitate the intercalation of polar solvents. The properties and applications of GO are closely related to its interlayer spacing. We report on the changes in the interlayer spacing of GO after the adsorption of water molecules and the polar organic solvents C2H602 （EG）, C3HTNO （DMF）, C5H9NO （NMP）. Experiments were conducted to investigate the variations in the functional groups and structure of GO after solvent adsorp-tion, and they play a vital role in modeling and verifying the results of molecular dynamics simulation. The most stable GO structures are obtained through molecular dynamics simulation. The expansion of the interlayer spacing of GO after the adsorption of monolayer solvent molecules corresponds to the minimum three-dimensional size of the solvent molecules. The spatial arrangement of solvent molecules also contributes to the changes in interlayer spacing. Most adsorbed molecules are oriented parallel to the carbon plane of GO. However, as additional molecules are adsorbed into the interlaminations of GO, the adsorbed molecules are oriented perpendicular to the carbon plane of GO, and a large space forms between two GO interlayers. In addition, the role of large molecules in increasing interlayer spacing becomes more crucial than that of water molecules in the adsorption of binary solvent systems by GO.展开更多
Polyethersulfone(PES)film with regular microporous structure was formed using dichloromethane as the solvent via water vapor induced phase separation(VIPS).The effects of solution concentration,atmospheric humidity an...Polyethersulfone(PES)film with regular microporous structure was formed using dichloromethane as the solvent via water vapor induced phase separation(VIPS).The effects of solution concentration,atmospheric humidity and temperature,as well as molecular weight of PES on the surface morphology of the polymer film were investigated.The surface morphology characterized by SEM showed that the pore size reduced as the solution concentration increased.There was an optimum range of relative humidity for the formation of regular pore structure, which was from 60%to 90%at concentration of 20 g·L-1 and 20°C.With the atmospheric temperature varied from 20 to 30°C,the pore became larger and the space between pores increased.The pore size in the PES film with low molecular weight was smaller than that with high molecular weight.展开更多
The crystal structure of the title compound C16H18NO2+·C7H7SO3-·2H2O, (C23H29NSO7, Mr=463.53) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system wi...The crystal structure of the title compound C16H18NO2+·C7H7SO3-·2H2O, (C23H29NSO7, Mr=463.53) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system with space group P21/n, a=8.101(1), b=8.958(2), c=33.281(5)?,β= 94.910(1)(, V=2406.3(7)?3, Z=4, Dc=1.279g/cm3, μ=0.176mm-1, F(000)=984, final R=0.0409, and Rw=0.0860 for 4401 independent reflections. The result shows that in the crystal structure of the title compound the planar cations have two configurations with equal occupation ratio and are antiparally packed through π…π interactions. Similar packing energies in A and B are probably the main factor that leads to the disorder structure.展开更多
The orientation angle is an important parameter that reflects the structure of molecules at interfaces. In order to obtain this parameter, second order nonlinear spectroscopic techniques including second harmonic gene...The orientation angle is an important parameter that reflects the structure of molecules at interfaces. In order to obtain this parameter, second order nonlinear spectroscopic techniques including second harmonic generation （SHG） and sum frequency generation-vibrational spec- troscopy （SFG-VS） have been successfully applied through analysis of the nonlinear signal from various polarizations. In some SHG and SFG-VS experiments, total internal reflection （TIR） configuration has been adopted to get enhanced signals. However, the reports on the detailed procedure of the polarization analysis and the calculation of the orientation angle of interracial molecules under TIR configuration are still very few. In this paper, we mea- sured the orientation angles of two molecules at the hexadecane-water interface under TIR and Non-TIR experimental configurations. The results measured from polarization analysis in TIR configuration consist with those obtained from Non-TIR configuration. This work demonstrates the feasibility and accuracy of polarization analysis in the determination of the orientation angle of molecules at the interfaces under TIR-SHG configuration.展开更多
文摘Molecular dynamics simulations were carried out to study the internal energy and microstructure of potassium dihydrogen phosphates （KDP） solution at different temperatures. The water molecule was treated as a simple-point-charge model, while a seven-site model for the dihydrogen phosphate ion was adopted. The internal energy functions and the radial distribution functions of the solution were studied in detail. An unusually large local particle number density fluctuation was observed in the system at saturation temperature. It has been found that the specific heat of oversaturated solution is higher than that of unsaturated solution, which indicates the solution experiences a crystallization process below saturation temperature. The radial distribution function between the oxygen atom of water and the hydrogen atom of the dihydrogen phosphate ion shows a very strong hydrogen bond structure. There are strong interactions between potassium cation and oxygen atom of dihydrogen phosphate ion in KDP solution, and much more ion pairs were formed in saturated solution.
基金Project(51164001)supported by the National Natural Science Foundation of China
文摘First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2 O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H2 O molecule. Hence, the influence of H2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention.
文摘The watermiscible room temperature ionic liquid 1butyl3methylimidazolium tetrafluorob orate （[bmim] [BF4]） is a model system for studying the interactions between ionic liquid and water molecules. In this work the orientational structure of the low concentrated aqueous solution of [bmim] [BF4] at the air/liquid interface was investigated by sum frequency gener ation vibrational spectroscopy. It has been found that at very low concentrations, the butyl chain exhibited a significant gauche defect, indicating a disordered conformation; and the cation ring oriented with a fairly small tilting angle at the surface. When the concentration increased, the cation ring tended to lie flat at the surface, and the gauche defects of the butyl chain decreased due to the intermolecular chainchain interactions and the consequent more ordered interfacial molecular arrangement. Additionally, the antisymmetric stretching mode in the PPP and SPS spectra exhibited a peak shift, showing that there exists more than one kind of orientation or chemical environment for the butyl CH3 group. These results may shed new light on understanding the surface behavior of watermiscible ionic liquids as well as the imidazolium based surfactants.
基金Financial support for this work,provided by the Key Basic Research Program of China(Nos.2010CB226800 and 2007CB202200)National Natural Science Foundation of China(No. 50490270)the Innovation Team Development Program of the Ministry of Education of China(No.IRT0656)
文摘Hydrophilic characteristics of rocks are affected by their microscopic pore structures,which clearly change after water absorption.Water absorption tests and scanning electron microscopic（SEM） experiments on rock samples,located at a site in Tibet,China,were carried out Changes of rock pore structures before and after water absorption were studied with the distribution of pore sizes and fractal characteristics of pores.The results show that surface porosities,fractal dimensions of pores and the complexity of pore structures increased because the number of new small pores produced increased or the original macropore flow channels were expanded after rocks absorbed water.There were points of inflection on their water absorption curves.After water absorption of other rocks,surface porosities and fractal dimensions of pores and complexity of pore structures decreased as the original pore flow channels became filled.Water absorption curves did not change.Surface porosity and the pore fractal dimensions of rocks have good linear relationships before and after water absorption.
基金supported by the National Natural Science Foundation of China(No.21576188)
文摘Graphene oxide （GO） contains numerous functional groups that facilitate the intercalation of polar solvents. The properties and applications of GO are closely related to its interlayer spacing. We report on the changes in the interlayer spacing of GO after the adsorption of water molecules and the polar organic solvents C2H602 （EG）, C3HTNO （DMF）, C5H9NO （NMP）. Experiments were conducted to investigate the variations in the functional groups and structure of GO after solvent adsorp-tion, and they play a vital role in modeling and verifying the results of molecular dynamics simulation. The most stable GO structures are obtained through molecular dynamics simulation. The expansion of the interlayer spacing of GO after the adsorption of monolayer solvent molecules corresponds to the minimum three-dimensional size of the solvent molecules. The spatial arrangement of solvent molecules also contributes to the changes in interlayer spacing. Most adsorbed molecules are oriented parallel to the carbon plane of GO. However, as additional molecules are adsorbed into the interlaminations of GO, the adsorbed molecules are oriented perpendicular to the carbon plane of GO, and a large space forms between two GO interlayers. In addition, the role of large molecules in increasing interlayer spacing becomes more crucial than that of water molecules in the adsorption of binary solvent systems by GO.
基金Supported by the National Natural Science Foundation of China （20676015, 20806009）, and the Specialized Research Fund for the Doctoral Program of Higher Education of China （20070007055）.
文摘Polyethersulfone(PES)film with regular microporous structure was formed using dichloromethane as the solvent via water vapor induced phase separation(VIPS).The effects of solution concentration,atmospheric humidity and temperature,as well as molecular weight of PES on the surface morphology of the polymer film were investigated.The surface morphology characterized by SEM showed that the pore size reduced as the solution concentration increased.There was an optimum range of relative humidity for the formation of regular pore structure, which was from 60%to 90%at concentration of 20 g·L-1 and 20°C.With the atmospheric temperature varied from 20 to 30°C,the pore became larger and the space between pores increased.The pore size in the PES film with low molecular weight was smaller than that with high molecular weight.
文摘The crystal structure of the title compound C16H18NO2+·C7H7SO3-·2H2O, (C23H29NSO7, Mr=463.53) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system with space group P21/n, a=8.101(1), b=8.958(2), c=33.281(5)?,β= 94.910(1)(, V=2406.3(7)?3, Z=4, Dc=1.279g/cm3, μ=0.176mm-1, F(000)=984, final R=0.0409, and Rw=0.0860 for 4401 independent reflections. The result shows that in the crystal structure of the title compound the planar cations have two configurations with equal occupation ratio and are antiparally packed through π…π interactions. Similar packing energies in A and B are probably the main factor that leads to the disorder structure.
文摘The orientation angle is an important parameter that reflects the structure of molecules at interfaces. In order to obtain this parameter, second order nonlinear spectroscopic techniques including second harmonic generation （SHG） and sum frequency generation-vibrational spec- troscopy （SFG-VS） have been successfully applied through analysis of the nonlinear signal from various polarizations. In some SHG and SFG-VS experiments, total internal reflection （TIR） configuration has been adopted to get enhanced signals. However, the reports on the detailed procedure of the polarization analysis and the calculation of the orientation angle of interracial molecules under TIR configuration are still very few. In this paper, we mea- sured the orientation angles of two molecules at the hexadecane-water interface under TIR and Non-TIR experimental configurations. The results measured from polarization analysis in TIR configuration consist with those obtained from Non-TIR configuration. This work demonstrates the feasibility and accuracy of polarization analysis in the determination of the orientation angle of molecules at the interfaces under TIR-SHG configuration.
