The problems associated with vibrations of viaducts and low-frequency structural noise radiation caused by train excitation continue to increase in importance.A new floating-slab track vibration isolator-non-obstructi...The problems associated with vibrations of viaducts and low-frequency structural noise radiation caused by train excitation continue to increase in importance.A new floating-slab track vibration isolator-non-obstructive particle damping-phononic crystal vibration isolator is proposed herein,which uses the particle damping vibration absorption technology and bandgap vibration control theory.The vibration reduction performance of the NOPD-PCVI was analyzed from the perspective of vibration control.The paper explores the structure-borne noise reduction performance of the NOPD-PCVIs installed on different bridge structures under varying service conditions encountered in practical engineering applications.The load transferred to the bridge is obtained from a coupled train-FST-bridge analytical model considering the different structural parameters of bridges.The vibration responses are obtained using the finite element method,while the structural noise radiation is simulated using the frequency-domain boundary element method.Using the particle swarm optimization algorithm,the parameters of the NOPD-PCVI are optimized so that its frequency bandgap matches the dominant bridge structural noise frequency range.The noise reduction performance of the NOPD-PCVIs is compared to the steel-spring isolation under different service conditions.展开更多
Molecular management is a promising technology to face challenges in the refining industry, such as more stringent requirements for product oil and heavier crude oil, and to maximize the value of every molecule in pet...Molecular management is a promising technology to face challenges in the refining industry, such as more stringent requirements for product oil and heavier crude oil, and to maximize the value of every molecule in petroleum fractions. To achieve molecular management in refining processes, a novel model that is based on structure oriented lumping(SOL) and group contribution(GC) methods was proposed in this study. SOL method was applied to describe a petroleum fraction with structural increments, and GC method aimed to estimate molecular properties. The latter was achieved by associating rules between SOL structural increments and GC structures. A three-step reconstruction algorithm was developed to build a representative set of molecules from partial analytical data. First, structural distribution parameters were optimized with several properties. Then, a molecular library was created by using the optimized parameters. In the final step, maximum information entropy(MIE) method was applied to obtain a molecular fraction. Two industrial samples were used to validate the method, and the simulation results of the feedstock properties agreed well with the experimental data.展开更多
The density functional theory based on hybrid-method B3LYP was used to investigate the interaction of the alkaline-earth cations or alkali cations with crown tetraalanylpeptide which was the coronary structures of hom...The density functional theory based on hybrid-method B3LYP was used to investigate the interaction of the alkaline-earth cations or alkali cations with crown tetraalanylpeptide which was the coronary structures of homothetic cyclotetraalapeptide and was represented as the model basic. Many properties including binding energy, optimum geometry structures and population analysis were calculated. It was shown that there was little change on the coronary structure before and after C4-AIa combination with small I A or ｜I A cations, and the electrons moved from C4-AIa to alkaline-earth cations or alkali cations during this process. Combination with C4-Ala, Be2~ was more predominant than Mg2~ and Ca2~ remarkably, but Li~ was not more predominant than Na＋ and K＋. The distances between alkaline-earth cations and the center of C4-Ala were 0.000 nm, 0.150 nm and 0.225 nm, respectively, when the binding energy at minimum, and that for alkali cations were 0.225 nm, 0.250 nm and 0.300 nm.展开更多
In the paper, the method to optimize the rotor structure in variable frequency speed control motors is introduced. The saturation and the skin effect are considered and 2D no-load and load electromagnetic field is cal...In the paper, the method to optimize the rotor structure in variable frequency speed control motors is introduced. The saturation and the skin effect are considered and 2D no-load and load electromagnetic field is calculated in finite elements for a variable frequency speed control motor before and after optimization. Finally, no-load current and operation performance before and after optimization are obtained and the two results are contrasted.展开更多
Ab initio calculations were performed using the Gaussian 03 software package to obtain the optimized structure, interaction energy and infrared spectrum of ionic liquids （ILs） containing a tetraalkylphosphonium cati...Ab initio calculations were performed using the Gaussian 03 software package to obtain the optimized structure, interaction energy and infrared spectrum of ionic liquids （ILs） containing a tetraalkylphosphonium cation and an amino acid anion. In order to investigate the effect of the presence of nitrogen in the cation, the tetraalkylphosphonium cation was replaced by a tetraalkylammonium cation, while amino acids were retained as anions in the ionic liquid. The amino acids studied here included glycine, alanine, serine, lysine, and glutamine. Optimized structures of several ILs in the gas phase were determined at the levels of Hartree-Fock （HF/6-3＋G（d）） and 1density functional theory （B3LYP/6-3 1＋＋G（d,p））. At high-level estimations, MP2/6-31＋G（d） and MP2/6-31＋＋G（d,p）, the interaction energies between the cations and anions of the ILs were determined. In order to investigate the effect of alkyl-chain length on interaction energy, the alkyl groups were varied from methyl to ethyl and propyl in the tetraalkylphosphonium functional groups. This procedure revealed that there is a considerably stronger interaction between the alkylphosphonium cations and amino acids than between alkylammonium cations and amino acids. Vibrational spectroscopy of ILs shows that a significant -OH vibration peak occurs at 4124 cmt in serine-containing ILs, and a prominent C=O vending peak occurs at 1626 cm^-1 in amino acids.展开更多
A new series of fluorescent arylamino fumarinitrile derivatives was designed and optimized using density function theory at the B3LYP/6-31G^＊ level. Based on the optimized geometries, the electronic, fluorescent and ...A new series of fluorescent arylamino fumarinitrile derivatives was designed and optimized using density function theory at the B3LYP/6-31G^＊ level. Based on the optimized geometries, the electronic, fluorescent and 13C NMR spectra are calculated with INDO/CIS, CIS-ZINDO TD, and B3LYP/6-31G^＊ methods, respectively. Starting with the first of the series, the LUMO-HOMO energy gaps of the derivatives become wider and the fluorescent wavelengths and the main peaks in the electronic spectra are blue-shifted owing to the large steric effect of naphthyl rings. On the contrary, the energy gaps of the derivatives turn narrow, and the fluorescent wavelengths and the main peaks in the electronic spectra are red-shifted since hydroxyl groups improve the symmetry and extend the conjugation system. The chemical shifts of sp^2-C on the phenyl rings are moved upfield, while chemical shifts of carbon atoms on the cyano groups and those connected with the cyano groups are changed downfield in the presence of hydroxyl groups.展开更多
Semiarid loess hilly areas in China are enduring a series of environmental conflicts between urban expansion,cultivated land conservation,soil erosion and water shortage,and require land use allocation to reconcile th...Semiarid loess hilly areas in China are enduring a series of environmental conflicts between urban expansion,cultivated land conservation,soil erosion and water shortage,and require land use allocation to reconcile these environmental conflicts.We argue that the optimized spatial allocation of rural land use can be achieved by a Particle Swarm Optimization (PSO) model in conjunction with multi-objective optimization techniques.Our study focuses on Yuzhong County of Gangsu Province in China,a typical catchment on the Loess Plateau,and proposes a land use spatial optimization model.The model maximizes land use suitability and spatial compactness based on a variety of constraints,e.g.optimal land use structure and restrictive areas,and employs an improved PSO algorithm equipped with a determinant initialization method and a dynamic weighted aggregation (DWA) method to obtain the optimized land use spatial pattern.The results suggest that (1) approximately 4% of land use should be reallocated and these changes would alleviate the environmental conflicts in the study area;(2) the major reshuffling is slope farmland and newly added construction and cultivated land,whereas the unchanged areas are largely forests and basic farmland;and (3) the PSO is capable of optimizing rural land use allocation,and the determinant initialization method and DWA can improve the performance of the PSO.展开更多
We predict a series of new two-dimensional(2D) inorganic materials made of silicon and carbon elements(2D SixC1?x) based on density functional theory. Our calculations on optimized structure, phonon dispersion, and fi...We predict a series of new two-dimensional(2D) inorganic materials made of silicon and carbon elements(2D SixC1?x) based on density functional theory. Our calculations on optimized structure, phonon dispersion, and finite temperature molecular dynamics confirm the stability of 2D SixC1?x sheets in a two-dimensional, graphene-like, honeycomb lattice. The electronic band gaps vary from zero to 2.5 e V as the ratio x changes in 2D SixC1?x changes, suggesting a versatile electronic structure in these sheets. Interestingly, among these structures Si0.25C0.75 and Si0.75C0.25 with graphene-like superlattices are semimetals with zero band gap as their ? and ?* bands cross linearly at the Fermi level. Atomic structural searches based on particle-swarm optimization show that the ordered 2D SixC1?x structures are energetically favorable. Optical absorption calculations demonstrate that the 2D silicon-carbon hybrid materials have strong photoabsorption in visible light region, which hold promising potential in photovoltaic applications. Such unique electronic and optical properties in 2D SixC1?x have profound implications in nanoelectronic and photovoltaic device applications.展开更多
Using the crystal structure prediction method based on particle swarm optimization algorithm, three phases （Pnnm, C2/m and Pm-3m） for InS are predicted. The new phase Pm-3m of InS under high pressure is firstly repo...Using the crystal structure prediction method based on particle swarm optimization algorithm, three phases （Pnnm, C2/m and Pm-3m） for InS are predicted. The new phase Pm-3m of InS under high pressure is firstly reported in the work. The structural features and electronic structure under high pressure of InS are fully investigated. We predicted the stable ground-state structure of InS was the Pnnm phase and phase transformation of InS from Pnnm phase to Pm-3m phase is firstly found at the pressure of about 29.5 GPa. According to the calculated enthalpies of InS with four structures in the pressure range from 20 GPa to 45 GPa, we find the C2/m phase is a metastable phase. The calculated band gap value of about 2.08 eV for fnS with Pnnm structure at 0 GPa agrees well with the experimental value. Moreover, the electronic structure suggests that the C2/m and Pm-3m phase are metallic phases.展开更多
基金Project(51978585)supported by the National Natural Science Foundation,ChinaProject(2022YFB2603404)supported by the National Key Research and Development Program,China+1 种基金Project(U1734207)supported by the High-speed Rail Joint Fund Key Projects of Basic Research,ChinaProject(2023NSFSC1975)supported by the Sichuan Nature and Science Foundation Innovation Research Group Project,China。
文摘The problems associated with vibrations of viaducts and low-frequency structural noise radiation caused by train excitation continue to increase in importance.A new floating-slab track vibration isolator-non-obstructive particle damping-phononic crystal vibration isolator is proposed herein,which uses the particle damping vibration absorption technology and bandgap vibration control theory.The vibration reduction performance of the NOPD-PCVI was analyzed from the perspective of vibration control.The paper explores the structure-borne noise reduction performance of the NOPD-PCVIs installed on different bridge structures under varying service conditions encountered in practical engineering applications.The load transferred to the bridge is obtained from a coupled train-FST-bridge analytical model considering the different structural parameters of bridges.The vibration responses are obtained using the finite element method,while the structural noise radiation is simulated using the frequency-domain boundary element method.Using the particle swarm optimization algorithm,the parameters of the NOPD-PCVI are optimized so that its frequency bandgap matches the dominant bridge structural noise frequency range.The noise reduction performance of the NOPD-PCVIs is compared to the steel-spring isolation under different service conditions.
基金Supported by the National Natural Science Foundation of China(U1462206)
文摘Molecular management is a promising technology to face challenges in the refining industry, such as more stringent requirements for product oil and heavier crude oil, and to maximize the value of every molecule in petroleum fractions. To achieve molecular management in refining processes, a novel model that is based on structure oriented lumping(SOL) and group contribution(GC) methods was proposed in this study. SOL method was applied to describe a petroleum fraction with structural increments, and GC method aimed to estimate molecular properties. The latter was achieved by associating rules between SOL structural increments and GC structures. A three-step reconstruction algorithm was developed to build a representative set of molecules from partial analytical data. First, structural distribution parameters were optimized with several properties. Then, a molecular library was created by using the optimized parameters. In the final step, maximum information entropy(MIE) method was applied to obtain a molecular fraction. Two industrial samples were used to validate the method, and the simulation results of the feedstock properties agreed well with the experimental data.
文摘The density functional theory based on hybrid-method B3LYP was used to investigate the interaction of the alkaline-earth cations or alkali cations with crown tetraalanylpeptide which was the coronary structures of homothetic cyclotetraalapeptide and was represented as the model basic. Many properties including binding energy, optimum geometry structures and population analysis were calculated. It was shown that there was little change on the coronary structure before and after C4-AIa combination with small I A or ｜I A cations, and the electrons moved from C4-AIa to alkaline-earth cations or alkali cations during this process. Combination with C4-Ala, Be2~ was more predominant than Mg2~ and Ca2~ remarkably, but Li~ was not more predominant than Na＋ and K＋. The distances between alkaline-earth cations and the center of C4-Ala were 0.000 nm, 0.150 nm and 0.225 nm, respectively, when the binding energy at minimum, and that for alkali cations were 0.225 nm, 0.250 nm and 0.300 nm.
文摘In the paper, the method to optimize the rotor structure in variable frequency speed control motors is introduced. The saturation and the skin effect are considered and 2D no-load and load electromagnetic field is calculated in finite elements for a variable frequency speed control motor before and after optimization. Finally, no-load current and operation performance before and after optimization are obtained and the two results are contrasted.
文摘Ab initio calculations were performed using the Gaussian 03 software package to obtain the optimized structure, interaction energy and infrared spectrum of ionic liquids （ILs） containing a tetraalkylphosphonium cation and an amino acid anion. In order to investigate the effect of the presence of nitrogen in the cation, the tetraalkylphosphonium cation was replaced by a tetraalkylammonium cation, while amino acids were retained as anions in the ionic liquid. The amino acids studied here included glycine, alanine, serine, lysine, and glutamine. Optimized structures of several ILs in the gas phase were determined at the levels of Hartree-Fock （HF/6-3＋G（d）） and 1density functional theory （B3LYP/6-3 1＋＋G（d,p））. At high-level estimations, MP2/6-31＋G（d） and MP2/6-31＋＋G（d,p）, the interaction energies between the cations and anions of the ILs were determined. In order to investigate the effect of alkyl-chain length on interaction energy, the alkyl groups were varied from methyl to ethyl and propyl in the tetraalkylphosphonium functional groups. This procedure revealed that there is a considerably stronger interaction between the alkylphosphonium cations and amino acids than between alkylammonium cations and amino acids. Vibrational spectroscopy of ILs shows that a significant -OH vibration peak occurs at 4124 cmt in serine-containing ILs, and a prominent C=O vending peak occurs at 1626 cm^-1 in amino acids.
文摘A new series of fluorescent arylamino fumarinitrile derivatives was designed and optimized using density function theory at the B3LYP/6-31G^＊ level. Based on the optimized geometries, the electronic, fluorescent and 13C NMR spectra are calculated with INDO/CIS, CIS-ZINDO TD, and B3LYP/6-31G^＊ methods, respectively. Starting with the first of the series, the LUMO-HOMO energy gaps of the derivatives become wider and the fluorescent wavelengths and the main peaks in the electronic spectra are blue-shifted owing to the large steric effect of naphthyl rings. On the contrary, the energy gaps of the derivatives turn narrow, and the fluorescent wavelengths and the main peaks in the electronic spectra are red-shifted since hydroxyl groups improve the symmetry and extend the conjugation system. The chemical shifts of sp^2-C on the phenyl rings are moved upfield, while chemical shifts of carbon atoms on the cyano groups and those connected with the cyano groups are changed downfield in the presence of hydroxyl groups.
基金supported in part by the National High-Tech Research & Development Program of China (Grant No.2011AA120304)National Key Technology R&D Program of China(Grant Nos. 2011BAB01B06 and 2006BAB05B06)
文摘Semiarid loess hilly areas in China are enduring a series of environmental conflicts between urban expansion,cultivated land conservation,soil erosion and water shortage,and require land use allocation to reconcile these environmental conflicts.We argue that the optimized spatial allocation of rural land use can be achieved by a Particle Swarm Optimization (PSO) model in conjunction with multi-objective optimization techniques.Our study focuses on Yuzhong County of Gangsu Province in China,a typical catchment on the Loess Plateau,and proposes a land use spatial optimization model.The model maximizes land use suitability and spatial compactness based on a variety of constraints,e.g.optimal land use structure and restrictive areas,and employs an improved PSO algorithm equipped with a determinant initialization method and a dynamic weighted aggregation (DWA) method to obtain the optimized land use spatial pattern.The results suggest that (1) approximately 4% of land use should be reallocated and these changes would alleviate the environmental conflicts in the study area;(2) the major reshuffling is slope farmland and newly added construction and cultivated land,whereas the unchanged areas are largely forests and basic farmland;and (3) the PSO is capable of optimizing rural land use allocation,and the determinant initialization method and DWA can improve the performance of the PSO.
基金supported by Ministry of Science and Technology(Grant No.2012CB921403)the National Natural Science Foundation of China(Grant Nos.11304176 and 11334011)"Strategic Priority Research Program B"of the Chinese Academy of Sciences(Grant No.XDB07030100)
文摘We predict a series of new two-dimensional(2D) inorganic materials made of silicon and carbon elements(2D SixC1?x) based on density functional theory. Our calculations on optimized structure, phonon dispersion, and finite temperature molecular dynamics confirm the stability of 2D SixC1?x sheets in a two-dimensional, graphene-like, honeycomb lattice. The electronic band gaps vary from zero to 2.5 e V as the ratio x changes in 2D SixC1?x changes, suggesting a versatile electronic structure in these sheets. Interestingly, among these structures Si0.25C0.75 and Si0.75C0.25 with graphene-like superlattices are semimetals with zero band gap as their ? and ?* bands cross linearly at the Fermi level. Atomic structural searches based on particle-swarm optimization show that the ordered 2D SixC1?x structures are energetically favorable. Optical absorption calculations demonstrate that the 2D silicon-carbon hybrid materials have strong photoabsorption in visible light region, which hold promising potential in photovoltaic applications. Such unique electronic and optical properties in 2D SixC1?x have profound implications in nanoelectronic and photovoltaic device applications.
基金Supported by the National Natural Science Foundation of China under Grant Nos.11404099,11304140,11147167Funds of Outstanding Youth of Henan Polytechnic University,China under Grant No.J2014–05
文摘Using the crystal structure prediction method based on particle swarm optimization algorithm, three phases （Pnnm, C2/m and Pm-3m） for InS are predicted. The new phase Pm-3m of InS under high pressure is firstly reported in the work. The structural features and electronic structure under high pressure of InS are fully investigated. We predicted the stable ground-state structure of InS was the Pnnm phase and phase transformation of InS from Pnnm phase to Pm-3m phase is firstly found at the pressure of about 29.5 GPa. According to the calculated enthalpies of InS with four structures in the pressure range from 20 GPa to 45 GPa, we find the C2/m phase is a metastable phase. The calculated band gap value of about 2.08 eV for fnS with Pnnm structure at 0 GPa agrees well with the experimental value. Moreover, the electronic structure suggests that the C2/m and Pm-3m phase are metallic phases.
