Radar leveling system is the key equipment for improving the radar mobility and survival capability. A combined quantitative feedback theory (QFT) controller is designed for the radar truck leveling simulator in this ...Radar leveling system is the key equipment for improving the radar mobility and survival capability. A combined quantitative feedback theory (QFT) controller is designed for the radar truck leveling simulator in this paper, which suffers from strong nonlinearities and system parameter uncertainties. QFT can reduce the plant uncertainties and stabilize the system, but it fails to obtain high-precision tracking. This drawback can be solved by a robust QFT control scheme based on zero phase error tracking control (ZPETC) compensation. The combined controller not only possesses high robustness, but greatly improves the system performance. To verify the effiectiveness and the potential of the proposed controller, a series of experiments have been carried out. Experimental results have demonstrated its robustness against a large range of parameters variation and high tracking precision performance, as well as its capability of restraining the load coupling among channels. The combined QFT controller can drive the radar truck leveling platform accurately, quickly and stably.展开更多
Research topic of this paper is to discuss theory of Human Resources Management （HRM） and to discuss using of quantitative methods in HRM. Firstly, five variables establish HRM theory. They are HRM practices, positi...Research topic of this paper is to discuss theory of Human Resources Management （HRM） and to discuss using of quantitative methods in HRM. Firstly, five variables establish HRM theory. They are HRM practices, positive organizational behaviors, individual performance, performance of business departments, and firm performance. Transactions among those variables enable Human Resources （HR） practitioners to apply HRM theory in their organizations. Secondly, this paper discusses use of quantitative methods in HRM. They are vector analysis and decision tree analysis. Those analyses enable HR practitioners to make effective HR decisions. Decision tree sets HR alternatives to efficiently implement HRM practices in organizations. Research question is how HR practitioners apply quantitative methods in department of HRM in firms. Finally this research comes out a conclusion that quantitative methods may be used in HRM.展开更多
Based on the molecular theory of non-linear viscoelasticity with constrained entanglements in polymer melts, the material functions in simple shear flow were formulated, the theoretical relations between. eta((gamma) ...Based on the molecular theory of non-linear viscoelasticity with constrained entanglements in polymer melts, the material functions in simple shear flow were formulated, the theoretical relations between. eta((gamma) over dot), psi (10)((gamma) over dot) and shear rate ((gamma) over dot), and topologically constrained dimension number n ' and a were derived. Linear viscoelastic parameters (eta (0) and G(N)(0)) and topologically constrained dimension number (n ' a and <(<upsilon>)over bar>) as a function of the primary molecular weight (M-n), molecular weight between entanglements (M-C) and the entanglement sites sequence distribution in polymer chain were determined. A new method for determination of viscoelastic parameters (eta (0), psi (10), G(N)(0) and J(e)(0)), topologically constrained dimension number (n ', a and v) and molecular weight (M-n, M-c and M-e) from the shear flow measurements was proposed. It was used to determine those parameters and structures of HDPE, making a good agreement between these values and those obtained by other methods. The agreement affords a quantitative verification for the molecular theory of nonlinear viscoelasticity with constrained entanglement in polymer melts.展开更多
In order to meet tracking performance index of three-axis hydraulic simulator, based on classical quantitative feedback theory （QFT）, an improved QFT technique is used to synthesize controller of low gain and bandwi...In order to meet tracking performance index of three-axis hydraulic simulator, based on classical quantitative feedback theory （QFT）, an improved QFT technique is used to synthesize controller of low gain and bandwidth. By choosing a special nominal plant, the improved method assigns relative magnitude and phase tracking error between system uncertainty and nominal control plant. Relative tracking error induced by system uncertainty is transformed into sensitivity problem and relative tracking error induced by nominal plant forms into a region on Nichols chart. The two constraints further form into a combined bound which is fit for magnitude and phase loop shaping. Because of leaving out pre-filter of classical QFT controller structure, tracking performance is enhanced greatly. Furthermore, a cascaded two-loop control strategy is proposed to heighten control effect. The improved technique＇s efficacy is validated by simulation and experiment results.展开更多
Newcastle disease( ND) is one of the most serious infectious diseases that infect the poultry industry.There is only one serotype of Newcastle disease virus( NDV),but NDVs can be divided into two distinct classes( cla...Newcastle disease( ND) is one of the most serious infectious diseases that infect the poultry industry.There is only one serotype of Newcastle disease virus( NDV),but NDVs can be divided into two distinct classes( class Ⅰ,and class Ⅱ) according to their genetic relationship.To develop a method for rapid quantitative detection of class Ⅰ NDV,a pair of primers and a TaqM an probe were designed and synthesized according to the conservative sequence of NP gene of class Ⅰ NDV.The positive recombinant plasmid harboring NP gene of JS-18-05 isolate was used as a positive template to establish the standard curve.A real-time fluorescent quantitative RT-PCR method was established for rapid detection of class Ⅰ NDV with strong specificity,high sensitivity and good repeatability.The established method exhibited a good linear relationship within the concentration of 102 to 108 copies of NDV,by which 1 μl of 10 copy of NDV nucleic acid could be detected in the initial template.Compared with conventional virus isolation methods,the established method had similar sensitivity and led to the same results in detecting33 class Ⅰ,class Ⅱ NDV isolates.The study provided the basis for rapid quantitative detection of class Ⅰ NDVs and further clarification of their pathogenicity and pathogenic mechanism in poultry.展开更多
Quantitative description of the high-capacity channels in unconsolidated sandstone reservoirs, into which water was injected to improve oil recovery, is a hot topic in the field of reservoir development. This paper pr...Quantitative description of the high-capacity channels in unconsolidated sandstone reservoirs, into which water was injected to improve oil recovery, is a hot topic in the field of reservoir development. This paper presents a novel approach to describing quantitatively the characteristics of connected macropores in unconsolidated sandstone reservoirs using in situ production data. Based on physical simulation for formation mechanisms of high capacity channels and interwell tracer test data, a mathematical model was established to describe high-capacity channels by grey correlation theory, flow mechanism of fluid in porous media and reservoir engineering, and a program was developed to describe quantitatively the channel characteristics. The predicted results were consistent with field monitoring data （80%）, so this model could be economically and effectively used to identify high-capacity channels.展开更多
Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alk...Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alkyl(1-phenylsulfonyl) cycloalkane carboxylate com- pounds to their chromatographic retention (capacity factor lgKW) and the toxicity for photo- bacterium phosphoreum (–lgEC50) were developed by using the molecular structural parameters as theoretical descriptors (r2 = 0.9501, 0.9488). The two quantitative correlation equations were consequently cross validated by leave-one-out (LOO) validation method with q2 of 0.9113 and 0.9281, respectively. The result showed that the two equations achieved in this work by B3LYP/6-31G* are both more advantageous than those from AM1, and can be used to predict the lgKW and –lgEC50 of congeneric organics.展开更多
Aircraft icing has been proven to be one of the most serious threats to flight safety. During the analysis of flight risk under icing conditions, quantitative assessment and visualization of flight risk are quite esse...Aircraft icing has been proven to be one of the most serious threats to flight safety. During the analysis of flight risk under icing conditions, quantitative assessment and visualization of flight risk are quite essential as they provide safe manipulation strategies in intricate conditions.However, they are rarely studied. Since the icing flight accidents are the result of the coupling of multiple unfavorable factors, in present study, we have proposed a method to quantitatively assess flight risk induced by multi-factor coupling under icing conditions by Monte-Carlo simulation and multivariate extreme value theory. The results demonstrate that the flight risk probability increases with the rise of unfavorable factors. Besides, a flight risk visualization method named flight safety window has been presented to build the flight risk distribution cloud maps in different complex conditions. The cloud maps show that the icing would give rise to atrophy of the safety scope, and the consequence would be even more severe when coupled with other more unfavorable factors. The proposed methods in this study would be useful in flight risk analysis under icing conditions and can enhance the pilot's situational awareness in selecting correct strategies within the safety zone to avoid unsafe manipulation.展开更多
Phenylthio-carboxylates were computed at the B3LYP/6-31G* level with DFT method. Based on linear solvation energy theory, the structural parameters were firstly taken as theoretical descriptors, and the correspondin...Phenylthio-carboxylates were computed at the B3LYP/6-31G* level with DFT method. Based on linear solvation energy theory, the structural parameters were firstly taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) equation (r = 0.8989) to the toxicity of photobacterium phosphoreum (–lgEC50) was thus obtained. Then the structural and thermodynamic parameters were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r = 0.9274) relating to –lgEC50 was provided. The two equations achieved in this work by B3LYP/6-31G* are both more advantageous than that from AM1.展开更多
Direct coal liquefaction(DCL)is an important and effective method of converting coal into high-valueadded chemicals and fuel oil.In DCL,heating the direct coal liquefaction solvent(DCLS)from low to high temperature an...Direct coal liquefaction(DCL)is an important and effective method of converting coal into high-valueadded chemicals and fuel oil.In DCL,heating the direct coal liquefaction solvent(DCLS)from low to high temperature and pre-hydrogenation of the DCLS are critical steps.Therefore,studying the dissolution of hydrogen in DCLS under liquefaction conditions gains importance.However,it is difficult to precisely determine hydrogen solubility only by experiments,especially under the actual DCL conditions.To address this issue,we developed a prediction model of hydrogen solubility in a single solvent based on the machine-learning quantitative structure–property relationship(ML-QSPR)methods.The results showed that the squared correlation coefficient R^(2)=0.92 and root mean square error RMSE=0.095,indicating the model’s good statistical performance.The external validation of the model also reveals excellent accuracy and predictive ability.Molecular polarization(a)is the main factor affecting the dissolution of hydrogen in DCLS.The hydrogen solubility in acyclic alkanes increases with increasing carbon number.Whereas in polycyclic aromatics,it decreases with increasing ring number,and in hydrogenated aromatics,it increases with hydrogenation degree.This work provides a new reference for the selection and proportioning of DCLS,i.e.,a solvent with higher hydrogen solubility can be added to provide active hydrogen for the reaction and thus reduce the hydrogen pressure.Besides,it brings important insight into the theoretical significance and practical value of the DCL.展开更多
In this paper, decision making in complex environment is considered and an approach integrating quantitative decision model with qualitative judgment is proposed. The concept of belief degree for quantitative decision...In this paper, decision making in complex environment is considered and an approach integrating quantitative decision model with qualitative judgment is proposed. The concept of belief degree for quantitative decision model in a complex environment is presented. The integration in formulation and reasoning of quantitative model with qualitative judgment is studied. The combination of various belief degree generated by quantitative model and qualitative judgment is discussed. A decision rule of tradeoff between optimality and belief degree of optimality is proposed.展开更多
The reactivity parameters,Q and e,in the Q-e scheme reflect the reactivities of a monomer(or a radical)in free-radical copolymerizations.By applying multiple linear regression(MLR)analysis,the optimal quantitative str...The reactivity parameters,Q and e,in the Q-e scheme reflect the reactivities of a monomer(or a radical)in free-radical copolymerizations.By applying multiple linear regression(MLR)analysis,the optimal quantitative structure-activity relationship(QSAR)model for the reactivity parameter lnQ was developed based on five descriptors(NAF,NOF,EαLUMO,EβHOMO,and EβLUMO)and 69 monomers with the root mean square(rms)error of 0.61.The optimal MLR model of the parameter e obtained from five descriptors(TOcl,NpN,NSO,EαHOMO and DH)and 68 monomers produced rms error of 0.42.Compared with previous models,the two optimal MLR models in this paper show satisfactory statistical characteristics.The feasibility of combining 2D descriptors obtained from the monomers and 3D descriptors calculated from the radical structures(formed from monomers+H )to predict parameters Q and e has been demonstrated.展开更多
29 aromatic compounds were computed at the HF/6-31G^＊ level. Based on linear solvation energy theory firstly, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear ...29 aromatic compounds were computed at the HF/6-31G^＊ level. Based on linear solvation energy theory firstly, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear solvation energy relationship （LSER） （r^2= 0.8993, q^2=0.8559） between the structural parameters and inhibition phytotoxicity to the seed germination rate of cucumis （-lgGC50） was thus obtained. Then the parameters of molecular structure and thermodynamics were taken as theoretical descriptors, and as a result the other corresponding correlation equation （r^2=0.9268, q^2=0.8960） relating to -lgGC50 was achieved. The two equations obtained in this work by HF/6-31G^＊ are both more advantageous than that from AM 1.展开更多
In the present study,（QSRR） study had been carried out for volatile components from Rosa banksiae Ait.based on various quantum-chemical and physicochemical descriptors derived by B3LYP method.To build QSRR models,a ...In the present study,（QSRR） study had been carried out for volatile components from Rosa banksiae Ait.based on various quantum-chemical and physicochemical descriptors derived by B3LYP method.To build QSRR models,a multiple linear regression （MLR） stepwise method was used.The generated models have good predictive ability and are of high statistical significance with good correlation coefficients （R2≥0.734） and p values far less than 0.05.Preliminary results indicated that the application of the models,especially the prediction of GC retention time and linear retention index of volatile components from Rosa banksiae Ait.,will be helpful.The models contribute also to the identification of important quantum-chemical and physicochemical descriptors responsible for the retention time and linear retention index.It was found that the shape attribute （ShpA） and logP value play a vital role in determining component’s GC retention time and linear retention index which increase with the lipophilicity of volatile components.The larger the shape attribute of analyte is,the larger the deformability is,the stronger the interaction between analyte and stationary phase is,and the longer the GC retention time is,the larger the linear retention index is.The importance of E HOMO,q＋,and SEV is also embodied in models,but they are not dominant.展开更多
A new method for submarine pipeline routing risk quantitative analysis was provided, and the study was developed from qualitative analysis to quantitative analysis.The characteristics of the potential risk of the subm...A new method for submarine pipeline routing risk quantitative analysis was provided, and the study was developed from qualitative analysis to quantitative analysis.The characteristics of the potential risk of the submarine pipeline system were considered, and grey-mode identification theory was used. The study process was composed of three parts: establishing the indexes system of routing risk quantitative analysis, establishing the model of grey-mode identification for routing risk quantitative analysis, and establishing the standard of mode identification result. It is shown that this model can directly and concisely reflect the hazard degree of the routing through computing example, and prepares the routing selection for the future.展开更多
目的探讨临床药师个体化量化点评在提高医院Ⅰ类切口预防性使用抗菌药物合理性的应用价值。方法回顾性分析2022年1—12月上饶市中心医院医院信息系统(Hospital Information System,HIS)中收治的88例Ⅰ类切口患者的临床资料,以临床药师...目的探讨临床药师个体化量化点评在提高医院Ⅰ类切口预防性使用抗菌药物合理性的应用价值。方法回顾性分析2022年1—12月上饶市中心医院医院信息系统(Hospital Information System,HIS)中收治的88例Ⅰ类切口患者的临床资料,以临床药师个体化量化点评实施时间为分界点分为对照组(2022年1—6月)与优化组(2022年7—12月),每组44例。对照组采用常规抗菌药物管理干预方案,优化组实施临床药师个体化量化点评方案。比较两组用药合理化程度、抗菌药物品种占比、用药时间占比、用药疗程占比、抗菌药物使用不合理发生情况及术后感染发生率。结果优化组Ⅰ类切口抗菌药物使用率、药物利用指数(drug utilization index,DUI)均低于对照组,差异有统计学意义(P<0.05)。优化组第3代头孢菌素占比低于对照组,差异有统计学意义(P<0.05)。优化组术前0.5 h用药时间占比低于对照组,差异有统计学意义(P<0.05)。优化组24~48 h用药疗程占比低于对照组,差异有统计学意义(P<0.05)。优化组抗菌药物不合理使用发生率低于对照组,差异有统计学意义(P<0.05)。优化组术后感染发生率低于对照组,但差异无统计学意义。结论开展临床药师个体化量化点评可提高医院Ⅰ类切口预防性抗菌药物的使用合理性,更为准确有效地选择预防性抗菌药物品种、疗程和时机,减少抗菌药物不合理使用的发生。展开更多
文摘Radar leveling system is the key equipment for improving the radar mobility and survival capability. A combined quantitative feedback theory (QFT) controller is designed for the radar truck leveling simulator in this paper, which suffers from strong nonlinearities and system parameter uncertainties. QFT can reduce the plant uncertainties and stabilize the system, but it fails to obtain high-precision tracking. This drawback can be solved by a robust QFT control scheme based on zero phase error tracking control (ZPETC) compensation. The combined controller not only possesses high robustness, but greatly improves the system performance. To verify the effiectiveness and the potential of the proposed controller, a series of experiments have been carried out. Experimental results have demonstrated its robustness against a large range of parameters variation and high tracking precision performance, as well as its capability of restraining the load coupling among channels. The combined QFT controller can drive the radar truck leveling platform accurately, quickly and stably.
文摘Research topic of this paper is to discuss theory of Human Resources Management （HRM） and to discuss using of quantitative methods in HRM. Firstly, five variables establish HRM theory. They are HRM practices, positive organizational behaviors, individual performance, performance of business departments, and firm performance. Transactions among those variables enable Human Resources （HR） practitioners to apply HRM theory in their organizations. Secondly, this paper discusses use of quantitative methods in HRM. They are vector analysis and decision tree analysis. Those analyses enable HR practitioners to make effective HR decisions. Decision tree sets HR alternatives to efficiently implement HRM practices in organizations. Research question is how HR practitioners apply quantitative methods in department of HRM in firms. Finally this research comes out a conclusion that quantitative methods may be used in HRM.
基金The authors gratefully a.cknowledge financial supportfrom th6 Natiol-al Natural Science Foundatiol- of CI-h-a. The number of
文摘Based on the molecular theory of non-linear viscoelasticity with constrained entanglements in polymer melts, the material functions in simple shear flow were formulated, the theoretical relations between. eta((gamma) over dot), psi (10)((gamma) over dot) and shear rate ((gamma) over dot), and topologically constrained dimension number n ' and a were derived. Linear viscoelastic parameters (eta (0) and G(N)(0)) and topologically constrained dimension number (n ' a and <(<upsilon>)over bar>) as a function of the primary molecular weight (M-n), molecular weight between entanglements (M-C) and the entanglement sites sequence distribution in polymer chain were determined. A new method for determination of viscoelastic parameters (eta (0), psi (10), G(N)(0) and J(e)(0)), topologically constrained dimension number (n ', a and v) and molecular weight (M-n, M-c and M-e) from the shear flow measurements was proposed. It was used to determine those parameters and structures of HDPE, making a good agreement between these values and those obtained by other methods. The agreement affords a quantitative verification for the molecular theory of nonlinear viscoelasticity with constrained entanglement in polymer melts.
文摘In order to meet tracking performance index of three-axis hydraulic simulator, based on classical quantitative feedback theory （QFT）, an improved QFT technique is used to synthesize controller of low gain and bandwidth. By choosing a special nominal plant, the improved method assigns relative magnitude and phase tracking error between system uncertainty and nominal control plant. Relative tracking error induced by system uncertainty is transformed into sensitivity problem and relative tracking error induced by nominal plant forms into a region on Nichols chart. The two constraints further form into a combined bound which is fit for magnitude and phase loop shaping. Because of leaving out pre-filter of classical QFT controller structure, tracking performance is enhanced greatly. Furthermore, a cascaded two-loop control strategy is proposed to heighten control effect. The improved technique＇s efficacy is validated by simulation and experiment results.
基金Supported by National Natural Science Foundation of China(30630048)National Science and Technology Support Program(2006BAD06A03)
文摘Newcastle disease( ND) is one of the most serious infectious diseases that infect the poultry industry.There is only one serotype of Newcastle disease virus( NDV),but NDVs can be divided into two distinct classes( class Ⅰ,and class Ⅱ) according to their genetic relationship.To develop a method for rapid quantitative detection of class Ⅰ NDV,a pair of primers and a TaqM an probe were designed and synthesized according to the conservative sequence of NP gene of class Ⅰ NDV.The positive recombinant plasmid harboring NP gene of JS-18-05 isolate was used as a positive template to establish the standard curve.A real-time fluorescent quantitative RT-PCR method was established for rapid detection of class Ⅰ NDV with strong specificity,high sensitivity and good repeatability.The established method exhibited a good linear relationship within the concentration of 102 to 108 copies of NDV,by which 1 μl of 10 copy of NDV nucleic acid could be detected in the initial template.Compared with conventional virus isolation methods,the established method had similar sensitivity and led to the same results in detecting33 class Ⅰ,class Ⅱ NDV isolates.The study provided the basis for rapid quantitative detection of class Ⅰ NDVs and further clarification of their pathogenicity and pathogenic mechanism in poultry.
文摘Quantitative description of the high-capacity channels in unconsolidated sandstone reservoirs, into which water was injected to improve oil recovery, is a hot topic in the field of reservoir development. This paper presents a novel approach to describing quantitatively the characteristics of connected macropores in unconsolidated sandstone reservoirs using in situ production data. Based on physical simulation for formation mechanisms of high capacity channels and interwell tracer test data, a mathematical model was established to describe high-capacity channels by grey correlation theory, flow mechanism of fluid in porous media and reservoir engineering, and a program was developed to describe quantitatively the channel characteristics. The predicted results were consistent with field monitoring data （80%）, so this model could be economically and effectively used to identify high-capacity channels.
基金This work was financially supported by the National Basic Research Program of China (2003CB415002), the China Postdoctoral Science Foundation (No. 2003033486) and the Natural Science Research Fund of University in Jiangsu (04KJB150149)
文摘Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alkyl(1-phenylsulfonyl) cycloalkane carboxylate com- pounds to their chromatographic retention (capacity factor lgKW) and the toxicity for photo- bacterium phosphoreum (–lgEC50) were developed by using the molecular structural parameters as theoretical descriptors (r2 = 0.9501, 0.9488). The two quantitative correlation equations were consequently cross validated by leave-one-out (LOO) validation method with q2 of 0.9113 and 0.9281, respectively. The result showed that the two equations achieved in this work by B3LYP/6-31G* are both more advantageous than those from AM1, and can be used to predict the lgKW and –lgEC50 of congeneric organics.
基金supported by the National Key Basic Research Program of China (No. 2015CB755802)。
文摘Aircraft icing has been proven to be one of the most serious threats to flight safety. During the analysis of flight risk under icing conditions, quantitative assessment and visualization of flight risk are quite essential as they provide safe manipulation strategies in intricate conditions.However, they are rarely studied. Since the icing flight accidents are the result of the coupling of multiple unfavorable factors, in present study, we have proposed a method to quantitatively assess flight risk induced by multi-factor coupling under icing conditions by Monte-Carlo simulation and multivariate extreme value theory. The results demonstrate that the flight risk probability increases with the rise of unfavorable factors. Besides, a flight risk visualization method named flight safety window has been presented to build the flight risk distribution cloud maps in different complex conditions. The cloud maps show that the icing would give rise to atrophy of the safety scope, and the consequence would be even more severe when coupled with other more unfavorable factors. The proposed methods in this study would be useful in flight risk analysis under icing conditions and can enhance the pilot's situational awareness in selecting correct strategies within the safety zone to avoid unsafe manipulation.
基金This work was supported by the China Postdoctoral Science Foundation (No. 2003033486) National Natural Science Foundation of China (No. 20177008)
文摘Phenylthio-carboxylates were computed at the B3LYP/6-31G* level with DFT method. Based on linear solvation energy theory, the structural parameters were firstly taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) equation (r = 0.8989) to the toxicity of photobacterium phosphoreum (–lgEC50) was thus obtained. Then the structural and thermodynamic parameters were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r = 0.9274) relating to –lgEC50 was provided. The two equations achieved in this work by B3LYP/6-31G* are both more advantageous than that from AM1.
基金the financial support from the National Key Research and Development Program of China(2022YFB4101302-01)the National Natural Science Foundation of China(22178243)the science and technology innovation project of China Shenhua Coal to Liquid and Chemical Company Limited(MZYHG-22-02).
文摘Direct coal liquefaction(DCL)is an important and effective method of converting coal into high-valueadded chemicals and fuel oil.In DCL,heating the direct coal liquefaction solvent(DCLS)from low to high temperature and pre-hydrogenation of the DCLS are critical steps.Therefore,studying the dissolution of hydrogen in DCLS under liquefaction conditions gains importance.However,it is difficult to precisely determine hydrogen solubility only by experiments,especially under the actual DCL conditions.To address this issue,we developed a prediction model of hydrogen solubility in a single solvent based on the machine-learning quantitative structure–property relationship(ML-QSPR)methods.The results showed that the squared correlation coefficient R^(2)=0.92 and root mean square error RMSE=0.095,indicating the model’s good statistical performance.The external validation of the model also reveals excellent accuracy and predictive ability.Molecular polarization(a)is the main factor affecting the dissolution of hydrogen in DCLS.The hydrogen solubility in acyclic alkanes increases with increasing carbon number.Whereas in polycyclic aromatics,it decreases with increasing ring number,and in hydrogenated aromatics,it increases with hydrogenation degree.This work provides a new reference for the selection and proportioning of DCLS,i.e.,a solvent with higher hydrogen solubility can be added to provide active hydrogen for the reaction and thus reduce the hydrogen pressure.Besides,it brings important insight into the theoretical significance and practical value of the DCL.
文摘In this paper, decision making in complex environment is considered and an approach integrating quantitative decision model with qualitative judgment is proposed. The concept of belief degree for quantitative decision model in a complex environment is presented. The integration in formulation and reasoning of quantitative model with qualitative judgment is studied. The combination of various belief degree generated by quantitative model and qualitative judgment is discussed. A decision rule of tradeoff between optimality and belief degree of optimality is proposed.
基金supported by the National Natural Science Foundation of China(No.21472040)the Scientific Research Fund of Hunan Education Department(Nos.16A047 and 18A344)the Open Project Program of Hunan Provincial Key Laboratory of Environmental Catalysis & Waste Regeneration(Hunan Institute of Engineering)(2018KF11)
文摘The reactivity parameters,Q and e,in the Q-e scheme reflect the reactivities of a monomer(or a radical)in free-radical copolymerizations.By applying multiple linear regression(MLR)analysis,the optimal quantitative structure-activity relationship(QSAR)model for the reactivity parameter lnQ was developed based on five descriptors(NAF,NOF,EαLUMO,EβHOMO,and EβLUMO)and 69 monomers with the root mean square(rms)error of 0.61.The optimal MLR model of the parameter e obtained from five descriptors(TOcl,NpN,NSO,EαHOMO and DH)and 68 monomers produced rms error of 0.42.Compared with previous models,the two optimal MLR models in this paper show satisfactory statistical characteristics.The feasibility of combining 2D descriptors obtained from the monomers and 3D descriptors calculated from the radical structures(formed from monomers+H )to predict parameters Q and e has been demonstrated.
基金This work was financially supported by the National Basic Research Program of China (2003CB415002), the China Postdoctoral Science Foundation (No. 2003033486) and the Natural Science Research Fund of University in Jiangsu Province (04KJB150149)
文摘29 aromatic compounds were computed at the HF/6-31G^＊ level. Based on linear solvation energy theory firstly, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear solvation energy relationship （LSER） （r^2= 0.8993, q^2=0.8559） between the structural parameters and inhibition phytotoxicity to the seed germination rate of cucumis （-lgGC50） was thus obtained. Then the parameters of molecular structure and thermodynamics were taken as theoretical descriptors, and as a result the other corresponding correlation equation （r^2=0.9268, q^2=0.8960） relating to -lgGC50 was achieved. The two equations obtained in this work by HF/6-31G^＊ are both more advantageous than that from AM 1.
基金Supported by Shanghai Education Committee Project (No. 11YZ224)Shanghai Leading Academic Discipline Project (No. J51503)
文摘In the present study,（QSRR） study had been carried out for volatile components from Rosa banksiae Ait.based on various quantum-chemical and physicochemical descriptors derived by B3LYP method.To build QSRR models,a multiple linear regression （MLR） stepwise method was used.The generated models have good predictive ability and are of high statistical significance with good correlation coefficients （R2≥0.734） and p values far less than 0.05.Preliminary results indicated that the application of the models,especially the prediction of GC retention time and linear retention index of volatile components from Rosa banksiae Ait.,will be helpful.The models contribute also to the identification of important quantum-chemical and physicochemical descriptors responsible for the retention time and linear retention index.It was found that the shape attribute （ShpA） and logP value play a vital role in determining component’s GC retention time and linear retention index which increase with the lipophilicity of volatile components.The larger the shape attribute of analyte is,the larger the deformability is,the stronger the interaction between analyte and stationary phase is,and the longer the GC retention time is,the larger the linear retention index is.The importance of E HOMO,q＋,and SEV is also embodied in models,but they are not dominant.
文摘A new method for submarine pipeline routing risk quantitative analysis was provided, and the study was developed from qualitative analysis to quantitative analysis.The characteristics of the potential risk of the submarine pipeline system were considered, and grey-mode identification theory was used. The study process was composed of three parts: establishing the indexes system of routing risk quantitative analysis, establishing the model of grey-mode identification for routing risk quantitative analysis, and establishing the standard of mode identification result. It is shown that this model can directly and concisely reflect the hazard degree of the routing through computing example, and prepares the routing selection for the future.
