As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical interest.However,theoretical investigations on this system have primarily relied on empirical intermolecular...As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical interest.However,theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density functionals.Inspired by recent studies on bulk water using increasingly accurate machine learning force fields,we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion correction.Molecular dynamics simulations on this machine learning force field are orders of magnitude faster than ab initio molecular dynamics simulations,yielding the radial distribution functions,selfdiffusion coefficients,and hydrogen bond network properties with very small statistical errors.The resulting structural and dynamical properties are compared well with the experimental data,demonstrating the superior accuracy of this machine learning force field.This work represents a successful step toward a first-principles description of this benchmark system and showcases the general applicability of the machine learning force field in studying liquid systems.展开更多
Aim To study the chemical constituents of starfish Asterias amurensis. Methods The constituents were separated and purified by different chromatographic methods, and their structures were elucidated by MS and NMR. Res...Aim To study the chemical constituents of starfish Asterias amurensis. Methods The constituents were separated and purified by different chromatographic methods, and their structures were elucidated by MS and NMR. Results Six compounds were isolated from Asterias amurensis Lutken. Their structures were identified as 3β-O-sulfated-cholest-5-en sodium salt (1), 3β-O-sulfated-6α-ol- pregn-9( 11 ) -en-20-one sodium salt ( 2 ), 3β-O-sulfated-6α-ol-cholest-9 ( 11 ) -en-23-one sodium salt (3), 3β-O-sulfated-6α, 20β-diol-cholest-9 ( 11 )-en-23-one sodium salt ( 4 ), 3β-O-sulfated-6α-ol- cholesta-9 ( 11 ), 20 ( 22 ) -dien-23-one sodium salt ( 5 ), and 3β-O-sulfated-6ct-ol-ergost-9 ( 11 ) -en-23- one sodium salt (6). Conclusion Compounds 1 - 6 were obtained from this species for the first time.展开更多
Shear thickening fluids (STFs) based on additives with different concentrations and molecular chain lengths were investigated. STF samples were prepared with silica and additive dispersed in polyethylene glycol (PE...Shear thickening fluids (STFs) based on additives with different concentrations and molecular chain lengths were investigated. STF samples were prepared with silica and additive dispersed in polyethylene glycol (PEG) 400, where three types of additives with different molecular chain lengths of PEG4000, PEG6000, and PEG10000 were used. For PEG10000, different concentrations, including 0, 1%, 3%, and 5%, were selected to study the influences of additive concentrations. Rheological properties of the samples were measured with a rheometer. The results show that the shear thickening effect was significantly enhanced with the increase of the concentration and the molecular chain length of additives. The mechanism of enhancement was quantitatively explained with the formation of large particles clusters.展开更多
The ZSM-5 zeolite with an unusual snowflake-shaped morphology was hydrothermally synthesized for the first time,and compared with common ellipsoidal and boat-like shaped samples.These samples were characterized by N2 ...The ZSM-5 zeolite with an unusual snowflake-shaped morphology was hydrothermally synthesized for the first time,and compared with common ellipsoidal and boat-like shaped samples.These samples were characterized by N2 adsorption-desorption,X-ray fluorescence spectroscopy,scanning electron microscopy,X-ray diffraction,magic angle spinning nuclear magnetic resonance,temperature-programmed desorption of ammonia,and infrared spectroscopy of pyridine adsorption.The results suggest that the BET surface area and SiO2/Al2O3 ratio of these samples are similar,while the snowflake-shaped ZSM-5 zeolite possesses more of the(101) face,and distortion,dislocation,and asymmetry in the framework,resulting in a larger number of acid sites than the conventional samples.Catalysts for the methanol to olefin(MTO) reaction were prepared by loading Ca on the samples.The snowflake-shaped Ca/ZSM-5 zeolite exhibited excellent selectivity for total light olefin(72%) and propene(39%) in MTO.The catalytic performance influenced by the morphology can be mainly attributed to the snowflake-shaped ZSM-5 zeolite possessing distortion,dislocation,and asymmetry in the framework,and lower diffusion limitation than the conventional samples.展开更多
[Objective]The aim was to explore the active compound of Morus alba leaves with the analysis of active components of hexane extractives of M.alba leaves.[Method]Antibacterial assays of hexane extractives of M.alba lea...[Objective]The aim was to explore the active compound of Morus alba leaves with the analysis of active components of hexane extractives of M.alba leaves.[Method]Antibacterial assays of hexane extractives of M.alba leaves were done and the volatile components of hexane extractives of M.alba leaves with the strongest antibacterial activity were analyzed by gas chromatography-mass spectrometry(GC-MS).[Result]The results of inhibitory effect of hexane extractives of M.alba leaves on Staphylococcus aureus and Escherichia coli showed that hexane extractives of M.alba leaves collected in June,July and August had antibacterial activity against S.aureus and had no antibacterial effect against E.coli.Furthermore,hexane extractives of M.alba leaves collected in June had the strongest antibacterial activity against S.aureus(inhibition diameter 10.95 mm).The hexane extractives of M.alba leaves collected in June was analyzed by GC-MS,the main volatile components were tetradecane(16.76%),dodecane(13.20%),diisobutyl phthalate(10.26%),decane(9.10%),hexadecane(8.71%),linolenyl alcohol(7.25%),octadecane(5.88%),eicosane(3.26%),dibutyl phthalate(2.59%).[Conclusion]Linolenyl alcohol was the potential antibacterial compound.展开更多
Two new sterols, 3 beta, 7 alpha, 16 beta -trihydroxy-stigmast-5,22-diene (1), 3 beta, 7 alpha, 16 beta -trihydroxy-stigmast-5-ene (2), were isolated together with six known compounds, ergosta-5, 24(28)-dien-3 beta, 7...Two new sterols, 3 beta, 7 alpha, 16 beta -trihydroxy-stigmast-5,22-diene (1), 3 beta, 7 alpha, 16 beta -trihydroxy-stigmast-5-ene (2), were isolated together with six known compounds, ergosta-5, 24(28)-dien-3 beta, 7 alpha -diol (3), ergosta-5,24(28)-dien-3 beta, 7 beta, 16 beta -triol (4), beta -amyrone (5), beta -amyrin (6), 11 alpha, 12 alpha -epoxy-14-taraxeren-3-one (7), and 6-guaiene-4 alpha, 10 alpha -diol (8) from the EtOH extract of the bark of Amoora yunnanensis (H. L. Li) C. Y. Wu. Their structures were deduced on the basis of spectral data.展开更多
An Hβ-supported heteropoly acid (H3PW12O40 (HPW)/Hβ) catalyst was successfully prepared by wetness impregnation, and investigated in the alkylation of toluene with tert-butyl alcohol for the synthesis of 4-tert-...An Hβ-supported heteropoly acid (H3PW12O40 (HPW)/Hβ) catalyst was successfully prepared by wetness impregnation, and investigated in the alkylation of toluene with tert-butyl alcohol for the synthesis of 4-tert-butyltoluene (PTBT). X-ray diffraction, scanning electron microscopy, transmis- sion electron microscopy, fourier-transform infrared spectroscopy, inductively coupled plas- ma-optical emission spectrometry, the brunauer emmett teller (BET) method, tempera- ture-programmed NH3 desorption, and pyridine adsorption infrared spectroscopy were used to characterize the catalyst. The results showed that loading HPW on Hβ effectively increased the B acidity and decreased the pore size of Hβ. The B acidity of HPW/Hβ was 142.97 μmol/g, which is 69.74% higher than that of Hβ (84.23 μmol/g). The catalytic activity of the HPW/Hβ catalyst was much better than that of the parent Hβ zeolite because of its high B acidity. The toluene conversion over HPW/Hβ reached 73.1%, which is much higher than that achieved with Hβ (54.0%). When HPW was loaded on Hβ, the BET surface area of Hβ decreased from 492.5 to 379.6 m2/g, accompa- nied by a significant decrease in the pore size from 3.90 to 3.17 nm. Shape selectivity can therefore play an important role and increase the product selectivity of the HPW/Hβ catalyst compared with that of the parent Hβ. PTBT (kinetic diameter 0.58 nm) can easily diffuse through the narrowed pores of HPW/Hβ, but 3-tert-butyltoluene (kinetic diameter 0.65 nm) diffusion is restricted because of steric hindrance in these narrow pores. This results in high PTBT selectivity over HPW/Hβ (around 81%). The HPW/Hβ catalyst gave a stable catalytic performance in reusability tests.展开更多
To study the chemical constituents of Hedysarum gmelinii. Methods Theconstituents were separated and purified by different methods of chromatography, and theirstructures were elucidated by DR, MS and NMR. Results Eigh...To study the chemical constituents of Hedysarum gmelinii. Methods Theconstituents were separated and purified by different methods of chromatography, and theirstructures were elucidated by DR, MS and NMR. Results Eight compounds were isolated from Hedysarumgmelinii, including three triteipenoids, two flavonoids and two other compounds. Their structureswere identified as squasapogenol (1), soyasapogenol (2), lupeol (3), 3, 9-dihydroxy coumestan (4),3-hydroxy-9-me-thoxy pterocarpan (5), β-sitosterol (6), palmatic acid (7), and hexadecanoic acid 2,3-dihydroxypropyl ester (8). Conclusion All the compounds have been isolated from this plant forthe first time. Compounds 1 — 4 and 8 were obtained from this genus for the first time. The NMRdata of 1 are reported for the first time.展开更多
As a typical biochemical reaction, the process of continuous fermentation of ethanol is studied in this paper. An improved model is set forward and in agreement with experiments. Nonlinear oscillations of the process ...As a typical biochemical reaction, the process of continuous fermentation of ethanol is studied in this paper. An improved model is set forward and in agreement with experiments. Nonlinear oscillations of the process are analyzed with analytical and numerical methods. The Hopf bifurcation region is fixed and further analyses are given.展开更多
基金supported by the CAS Project for Young Scientists in Basic Research(YSBR-005)the National Natural Science Foundation of China(22325304,22221003 and 22033007)We acknowledge the Supercomputing Center of USTC,Hefei Advanced Computing Center,Beijing PARATERA Tech Co.,Ltd.,for providing high-performance computing services。
文摘As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical interest.However,theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density functionals.Inspired by recent studies on bulk water using increasingly accurate machine learning force fields,we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion correction.Molecular dynamics simulations on this machine learning force field are orders of magnitude faster than ab initio molecular dynamics simulations,yielding the radial distribution functions,selfdiffusion coefficients,and hydrogen bond network properties with very small statistical errors.The resulting structural and dynamical properties are compared well with the experimental data,demonstrating the superior accuracy of this machine learning force field.This work represents a successful step toward a first-principles description of this benchmark system and showcases the general applicability of the machine learning force field in studying liquid systems.
文摘Aim To study the chemical constituents of starfish Asterias amurensis. Methods The constituents were separated and purified by different chromatographic methods, and their structures were elucidated by MS and NMR. Results Six compounds were isolated from Asterias amurensis Lutken. Their structures were identified as 3β-O-sulfated-cholest-5-en sodium salt (1), 3β-O-sulfated-6α-ol- pregn-9( 11 ) -en-20-one sodium salt ( 2 ), 3β-O-sulfated-6α-ol-cholest-9 ( 11 ) -en-23-one sodium salt (3), 3β-O-sulfated-6α, 20β-diol-cholest-9 ( 11 )-en-23-one sodium salt ( 4 ), 3β-O-sulfated-6α-ol- cholesta-9 ( 11 ), 20 ( 22 ) -dien-23-one sodium salt ( 5 ), and 3β-O-sulfated-6ct-ol-ergost-9 ( 11 ) -en-23- one sodium salt (6). Conclusion Compounds 1 - 6 were obtained from this species for the first time.
文摘Shear thickening fluids (STFs) based on additives with different concentrations and molecular chain lengths were investigated. STF samples were prepared with silica and additive dispersed in polyethylene glycol (PEG) 400, where three types of additives with different molecular chain lengths of PEG4000, PEG6000, and PEG10000 were used. For PEG10000, different concentrations, including 0, 1%, 3%, and 5%, were selected to study the influences of additive concentrations. Rheological properties of the samples were measured with a rheometer. The results show that the shear thickening effect was significantly enhanced with the increase of the concentration and the molecular chain length of additives. The mechanism of enhancement was quantitatively explained with the formation of large particles clusters.
基金Synfuels China Co.Ltd.for the financial and equipments support
文摘The ZSM-5 zeolite with an unusual snowflake-shaped morphology was hydrothermally synthesized for the first time,and compared with common ellipsoidal and boat-like shaped samples.These samples were characterized by N2 adsorption-desorption,X-ray fluorescence spectroscopy,scanning electron microscopy,X-ray diffraction,magic angle spinning nuclear magnetic resonance,temperature-programmed desorption of ammonia,and infrared spectroscopy of pyridine adsorption.The results suggest that the BET surface area and SiO2/Al2O3 ratio of these samples are similar,while the snowflake-shaped ZSM-5 zeolite possesses more of the(101) face,and distortion,dislocation,and asymmetry in the framework,resulting in a larger number of acid sites than the conventional samples.Catalysts for the methanol to olefin(MTO) reaction were prepared by loading Ca on the samples.The snowflake-shaped Ca/ZSM-5 zeolite exhibited excellent selectivity for total light olefin(72%) and propene(39%) in MTO.The catalytic performance influenced by the morphology can be mainly attributed to the snowflake-shaped ZSM-5 zeolite possessing distortion,dislocation,and asymmetry in the framework,and lower diffusion limitation than the conventional samples.
基金Supported by the Forestry Department of Heilongjiang Province Science and Technology Promotion Project(01043208003)the Project of Science and Technology Department of Heilongjiang Province(LC07C27)~~
文摘[Objective]The aim was to explore the active compound of Morus alba leaves with the analysis of active components of hexane extractives of M.alba leaves.[Method]Antibacterial assays of hexane extractives of M.alba leaves were done and the volatile components of hexane extractives of M.alba leaves with the strongest antibacterial activity were analyzed by gas chromatography-mass spectrometry(GC-MS).[Result]The results of inhibitory effect of hexane extractives of M.alba leaves on Staphylococcus aureus and Escherichia coli showed that hexane extractives of M.alba leaves collected in June,July and August had antibacterial activity against S.aureus and had no antibacterial effect against E.coli.Furthermore,hexane extractives of M.alba leaves collected in June had the strongest antibacterial activity against S.aureus(inhibition diameter 10.95 mm).The hexane extractives of M.alba leaves collected in June was analyzed by GC-MS,the main volatile components were tetradecane(16.76%),dodecane(13.20%),diisobutyl phthalate(10.26%),decane(9.10%),hexadecane(8.71%),linolenyl alcohol(7.25%),octadecane(5.88%),eicosane(3.26%),dibutyl phthalate(2.59%).[Conclusion]Linolenyl alcohol was the potential antibacterial compound.
文摘Two new sterols, 3 beta, 7 alpha, 16 beta -trihydroxy-stigmast-5,22-diene (1), 3 beta, 7 alpha, 16 beta -trihydroxy-stigmast-5-ene (2), were isolated together with six known compounds, ergosta-5, 24(28)-dien-3 beta, 7 alpha -diol (3), ergosta-5,24(28)-dien-3 beta, 7 beta, 16 beta -triol (4), beta -amyrone (5), beta -amyrin (6), 11 alpha, 12 alpha -epoxy-14-taraxeren-3-one (7), and 6-guaiene-4 alpha, 10 alpha -diol (8) from the EtOH extract of the bark of Amoora yunnanensis (H. L. Li) C. Y. Wu. Their structures were deduced on the basis of spectral data.
文摘An Hβ-supported heteropoly acid (H3PW12O40 (HPW)/Hβ) catalyst was successfully prepared by wetness impregnation, and investigated in the alkylation of toluene with tert-butyl alcohol for the synthesis of 4-tert-butyltoluene (PTBT). X-ray diffraction, scanning electron microscopy, transmis- sion electron microscopy, fourier-transform infrared spectroscopy, inductively coupled plas- ma-optical emission spectrometry, the brunauer emmett teller (BET) method, tempera- ture-programmed NH3 desorption, and pyridine adsorption infrared spectroscopy were used to characterize the catalyst. The results showed that loading HPW on Hβ effectively increased the B acidity and decreased the pore size of Hβ. The B acidity of HPW/Hβ was 142.97 μmol/g, which is 69.74% higher than that of Hβ (84.23 μmol/g). The catalytic activity of the HPW/Hβ catalyst was much better than that of the parent Hβ zeolite because of its high B acidity. The toluene conversion over HPW/Hβ reached 73.1%, which is much higher than that achieved with Hβ (54.0%). When HPW was loaded on Hβ, the BET surface area of Hβ decreased from 492.5 to 379.6 m2/g, accompa- nied by a significant decrease in the pore size from 3.90 to 3.17 nm. Shape selectivity can therefore play an important role and increase the product selectivity of the HPW/Hβ catalyst compared with that of the parent Hβ. PTBT (kinetic diameter 0.58 nm) can easily diffuse through the narrowed pores of HPW/Hβ, but 3-tert-butyltoluene (kinetic diameter 0.65 nm) diffusion is restricted because of steric hindrance in these narrow pores. This results in high PTBT selectivity over HPW/Hβ (around 81%). The HPW/Hβ catalyst gave a stable catalytic performance in reusability tests.
基金National Natural Science Foundation of China (20432030)
文摘To study the chemical constituents of Hedysarum gmelinii. Methods Theconstituents were separated and purified by different methods of chromatography, and theirstructures were elucidated by DR, MS and NMR. Results Eight compounds were isolated from Hedysarumgmelinii, including three triteipenoids, two flavonoids and two other compounds. Their structureswere identified as squasapogenol (1), soyasapogenol (2), lupeol (3), 3, 9-dihydroxy coumestan (4),3-hydroxy-9-me-thoxy pterocarpan (5), β-sitosterol (6), palmatic acid (7), and hexadecanoic acid 2,3-dihydroxypropyl ester (8). Conclusion All the compounds have been isolated from this plant forthe first time. Compounds 1 — 4 and 8 were obtained from this genus for the first time. The NMRdata of 1 are reported for the first time.
文摘As a typical biochemical reaction, the process of continuous fermentation of ethanol is studied in this paper. An improved model is set forward and in agreement with experiments. Nonlinear oscillations of the process are analyzed with analytical and numerical methods. The Hopf bifurcation region is fixed and further analyses are given.