Cu-Zn,Cu-Zn-Sn,Cu-Zn-Ni alloys were melted by vacuum smelter.The effect factors to the surface free energy of the alloys such as chemical composition,crystal structure and surface crystal lattice distortion etc.were i...Cu-Zn,Cu-Zn-Sn,Cu-Zn-Ni alloys were melted by vacuum smelter.The effect factors to the surface free energy of the alloys such as chemical composition,crystal structure and surface crystal lattice distortion etc.were investigated by OCA30 automatic contact angle test instrument,metallography microscope and XRD instrument etc.Results suggests:adding alloy element to Cu may increase its surface free energy,and the more kinds of alloy elements are added,the more surface free energy increases;the alloy element Sn an increase the surface free energy of Cu-Zn alloy;Cu-Zn alloy with fir-tree crystal structure,great phase discrepancy and obvious composition aliquation has greater surface free energy;Cu-Zn alloy with compounds and serious surface crystal lattice distortion has greater surface free energy.展开更多
The free energy at low temperature in 1D sine-Gordon-Thirring model with impurity coupling is studied by means of functional integrals method. For massive free sine-Gordon-Thirring model, free energy is obtained from ...The free energy at low temperature in 1D sine-Gordon-Thirring model with impurity coupling is studied by means of functional integrals method. For massive free sine-Gordon-Thirring model, free energy is obtained from perturbation expansion of functional determinant. Moreover, the free energy of massive model is calculated by use of an auxiliary Bose field method.展开更多
The column wicking technique was applied to estimate the surface free energy of cellulose, the importance of which is to obtain a real effective capillary radius, Reff, initially from the plot of Washburn penetration ...The column wicking technique was applied to estimate the surface free energy of cellulose, the importance of which is to obtain a real effective capillary radius, Reff, initially from the plot of Washburn penetration distance versus time. Since the cellulose sample could not be packed with good reproducibility, therefore, Reff can not be obtained readily from the slope of the plot. A method was developed in this paper by uniting all apparent packing heights with a unique value to deduce a real effective capillary radius. Based on the defined critical packing height related to the critical packing density, the surface free energy and acid-base properties of cellulose Sigma C8002 were estimated.展开更多
A kinetic model was proposed to predict the seawater fouling process in the seawater heat exchangers.The new model adopted an expression combining depositional and removal behaviors for seawater fouling based on the K...A kinetic model was proposed to predict the seawater fouling process in the seawater heat exchangers.The new model adopted an expression combining depositional and removal behaviors for seawater fouling based on the Kern–Seaton model.The present model parameters include the integrated kinetic rate of deposition(k d)and the integrated kinetic rate of removal(k r),which have clear physical signi ficance.A seawater-fouling monitoring device was established to validate the model.The experimental data were well fitted to the model,and the parameters were obtained in different conditions.SEM and EDX analyses were performed after the experiments,and the results show that the main components of seawater fouling are magnesium hydroxide and aluminum hydroxide.The effects of surface temperature,flow velocity and surface free energy were assessed by the model and the experimental data.The results indicate that the seawater fouling becomes aggravated as the surface temperature increased in a certain range,and the seawater fouling resistance reduced as the flow velocity of seawater increased.Furthermore,the effect of the surface free energy of metals was analyzed,showing that the lower surface free energy mitigates the seawater fouling accumulation.展开更多
The purpose of this study is to develop a standard methodology for measuring the surface free energy (SFE),and its component parts of bamboo fiber materials.The current methods was reviewed to determine the surface te...The purpose of this study is to develop a standard methodology for measuring the surface free energy (SFE),and its component parts of bamboo fiber materials.The current methods was reviewed to determine the surface tension of natural fibers and the disadvantages of techniques used were discussed.Although numerous techniques have been employed to characterize surface tension of natural fibers,it seems that the credibility of results obtained may often be dubious.In this paper,critical surface tension estimates were obtained from computer aided machine vision based measurement.Data were then analyzed by the least squares method to estimate the components of SFE.SFE was estimated by least squares analysis and also by Schultz' method.By using the Fowkes method the polar and disperse fractions of the surface free energy of bamboo fiber materials can be obtained.Strictly speaking,this method is based on a combination of the knowledge of Fowkes theory. SFE is desirable when adhesion is required,and it avoids some of the limitations of existing studies which has been proposed.The calculation steps described in this research are only intended to explain the methods.The results show that the method that only determines SFE as a single parameter may be unable to differentiate adequately between bamboo fiber materials,but it is feasible and very efficient.In order to obtain the maximum performance from the computer aided machine vision based measurement instruments,this measurement should be recommended and kept available for reference.展开更多
In this study, the contact angles of three different reference liquids （including distilled water, diiodomethane, and formamide） and PF resin on the surfaces of Chinese fir （Cunningharnia lanceolata） samples untre...In this study, the contact angles of three different reference liquids （including distilled water, diiodomethane, and formamide） and PF resin on the surfaces of Chinese fir （Cunningharnia lanceolata） samples untreated or treated with different concentrations of ACQ-D （ammoniacal copper quat Type D） solutions were measured. Then, the surface free energy was calculated by two approaches： acid-base approach and geometric mean approach. ACQ-D treatment caused higher contact angles and lower surface free energies at a retention level corresponding to the commodity treated wood products. When wood was treated with much higher concentrations of ACQ-D, the total surface free energy of wood would be higher than the untreated control. Acid-base/polar components related with the hydrogen bonding state in wood were considered to be responsible for the observed changes according to the applied approaches. The hydrophobic properties and also higher contact angles of PF resin drop on wood surfaces after ACQ-D treatment at a reasonable retention level confirms the changes on surface free energy.展开更多
Src SH3 protein domain is a typical two-state protein which has been confirmed by research of denaturant-induced unfolding dynamics.Force spectroscopy experiments by optical tweezers and atomic force microscopy have m...Src SH3 protein domain is a typical two-state protein which has been confirmed by research of denaturant-induced unfolding dynamics.Force spectroscopy experiments by optical tweezers and atomic force microscopy have measured the force-dependent unfolding rates with different kinds of pulling geometry.However,the equilibrium folding and unfolding dynamics at constant forces has not been reported.Here,using stable magnetic tweezers,we performed equilibrium folding and unfolding dynamic measurement and force-jump measurement of src SH3 domain with tethering points at its N-and C-termini.From the obtained force-dependent transition rates,a detailed two-state free energy landscape of src SH3 protein is constructed with quantitative information of folding free energy,transition state barrier height and position,which exemplifies the capability of magnetic tweezers to study protein folding and unfolding dynamics.展开更多
A β”/β-Al_2O_3 solid electrolyte was prepared and used in a Na conentration galvanic cell: (-)O_2(in Ar),SnO_2,Na_2SnO_3|β"/β-Al_2O_3]NaCrO_2,Cr_2O_3,O_2(in Ar)(+).The emf measurements were carried out in te...A β”/β-Al_2O_3 solid electrolyte was prepared and used in a Na conentration galvanic cell: (-)O_2(in Ar),SnO_2,Na_2SnO_3|β"/β-Al_2O_3]NaCrO_2,Cr_2O_3,O_2(in Ar)(+).The emf measurements were carried out in temperature range of 912—1223 K:E=652.1— 0.2092 T+2.3(mV).Using this equation and cited free energies of formation of NaCrO_2, Cr_2O_3 and SnO_2,the molar free energy of formation of Na_2 SnO_3 may be calculated by ΔG°=-1050+0.2544 T±5.4(kJ mol^(-1)).展开更多
β-β″-Al2O3precursor powder was successfully prepared by a solid-phase sintering method with Li2CO3, Na2CO3 （as the sources of Li20 and Na20, respectively） and β″-Al2O3 powder as the raw materials. The precursor...β-β″-Al2O3precursor powder was successfully prepared by a solid-phase sintering method with Li2CO3, Na2CO3 （as the sources of Li20 and Na20, respectively） and β″-Al2O3 powder as the raw materials. The precursor was characterized by X-ray diffraction （XRD） and scan- ning electron microscope （SEM）. The results indicate that the amount of Na20 in the raw materials has a great effect on the formation of β″-Al2O3 in the β-β″-Al2O3 precursor. When Na20 content is 10 wt%, the content of β″-Al2O3 phase reaches the maximum value of 86.24 wt% in the precursor. The β-β″-Al2O3 ceramic was prepared from β-β″-Al2O3 precursor powder by isostatic pressing and burying sintering process. The conductive property of the β-β″-Al2O3 ceramic was examined by electrochemical impedance spectroscopy （EIS） method, and the density was measured by the Archimedes method. The results reveal that when 10 wt% Na20 was added, the sample exhibits the best performance with the lowest resistivity of 4.51.cm and the highest density of 3.25 g.cm 3. A solid electrolyte battery of PtlSnQ, Na2SnO3113 β-β″-Al2O3 Na CrO2, Cr2lO3 Pt was assembled by the β-β″-Al2O3 electrolyte tube to measure the open potential of the resulting battery, and the formation free energy of sodium stannate was calculated In the temperature range of 1273-773 K, the relationship between formation free energy of sodiumstannate and temperature was generated as follows：△GNa2SnO3 0=-1040.83＋0.2221T±7.54.展开更多
The effects of acetylene black powder surface free energy on air electrode electrochemical performance and lifetime were studied.The acetylene black was immersed in 30%H_(2)O_(2)at room temperature and the changes of ...The effects of acetylene black powder surface free energy on air electrode electrochemical performance and lifetime were studied.The acetylene black was immersed in 30%H_(2)O_(2)at room temperature and the changes of functional groups and surface free energy were investigated by X-ray Photoelectron Spectroscopy(XPS)and powder contact angle(CA).The air electrode performance was characterized by the potential polarization curves and the lifetime was measured by constant-current discharge.It shows that,its surface free energy is the lowest when the acetylene black is immersed in H_(2)O_(2)for 240 h.The polarization potential of the air electrode prepared by the pretreated acetylene black is 0.25 V(vs.Hg/HgO),0.21 V lower than the air electrode with untreated acetylene black when the working current density is 100 mA·cm^(-1).And its lifetime is over 800 h at 80 mA·cm^(-1).The pretreatment of acetylene black for proper time by H_(2)O_(2)is favorable for the stability of the tri-phase reaction interface of air electrode and improvement of its performance.展开更多
Estimation of protein-ligand binding affinity within chemical accuracy is one of the grand challenges in structure-based rational drug design. With the efforts over three decades, free energy methods based on equilibr...Estimation of protein-ligand binding affinity within chemical accuracy is one of the grand challenges in structure-based rational drug design. With the efforts over three decades, free energy methods based on equilibrium molecular dynamics （MD） simulations have become mature and are nowadays routinely applied in the community of computational chemistry. On the contrary, nonequilibrinm MD simulation methods have attracted less attention, despite their underlying rigor in mathematics and potential advantage in efficiency. In this work, the equilibrium and nonequilibrium simulation methods are compared in terms of accuracy and convergence rate in the calculations of relative binding free energies. The proteins studied are T4-lysozyme mutant L99A and COX-2. For each protein, two ligands are studied. The results show that the noneqnilibrium simulation method can be competitively as accurate as the equilibrium method, and the former is more efficient than the latter by considering the convergence rate with respect to the cost of wall clock time. In addition, Bennett acceptance ratio, which is a bidirectional post-processing method, converges faster than the unidirectional Jarzynski equality for the nonequilibrium simulations.展开更多
A dynamic free energy hysteresis model in magnetostrictive actuators is presented.It is the free energy hysteresis model coupled to an ordinary different equation in an unusual way.According to its special structure,n...A dynamic free energy hysteresis model in magnetostrictive actuators is presented.It is the free energy hysteresis model coupled to an ordinary different equation in an unusual way.According to its special structure,numerical implementation method of the dynamic model is provided.The resistor parameter in the dynamic model changes according to different frequency ranges.This makes numerical implementation results reasonable in the discussed operating frequency range.The validity of the dynamic free energy model is illustrated by comparison with experimental data.展开更多
Online monitoring and diagnosis of production processes face great challenges due to the nonlinearity and multivariate of complex industrial processes.Traditional process monitoring methods employ kernel function or m...Online monitoring and diagnosis of production processes face great challenges due to the nonlinearity and multivariate of complex industrial processes.Traditional process monitoring methods employ kernel function or multilayer neural networks to solve the nonlinear mapping problem of data.However,the above methods increase the model complexity and are not interpretable,leading to difficulties in subsequent fault recognition/diagnosis/location.A process monitoring and diagnosis method based on the free energy of Gaussian-Bernoulli restricted Boltzmann machine(GBRBM-FE)was proposed.Firstly,a GBRBM network was established to make the probability distribution of the reconstructed data as close as possible to the probability distribution of the raw data.On this basis,the weights and biases in GBRBM network were used to construct F statistics,which represents the free energy of the sample.The smaller the energy of the sample is,the more normal the sample is.Therefore,F statistics can be used to monitor the production process.To diagnose fault variables,the F statistic for each sample was decomposed to obtain the Fv statistic for each variable.By analyzing the deviation degree between the corresponding variables of abnormal samples and normal samples,the cause of process abnormalities can be accurately located.The application of converter steelmaking process demonstrates that the proposed method outperforms the traditional methods,in terms of fault monitoring and diagnosis performance.展开更多
Jarzynski＇ identity （JI） method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been w...Jarzynski＇ identity （JI） method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molec- ular dynamics （SMD） simulations to dissociate the protease of human immunodeficiency type I virus （HIV-1 protease） and its inhibitors. We showed that because of intrinsic com- plexity of the ligand-receptor system, the energy barrier pre- dicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results sug- gested that the JI method is more appropriate for reconstruct- ing free energy landscape using the data taken from experi- ments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distri- bution in SMD simulations.展开更多
In the light of φ-mapping method-and topological current theory, the effect of disclination lines on the free energy density of nematic liquid crystals is studied. It is pointed out that the total Frank free energy d...In the light of φ-mapping method-and topological current theory, the effect of disclination lines on the free energy density of nematic liquid crystals is studied. It is pointed out that the total Frank free energy density can be divided into two parts. One is the distorted energy density of director field around the disclination lines. The other is the saddle-splay energy density, which is shown to be centralized at the disclination lines and to he topologically quantized in the unit of kπ/2 when the Jacobian determinant of the director field does not vanish at the singularities of the director field. The topological quantum numbers are determined by the Hopf indices and Brouwer degrees of the director field at the disclination lines, i.e., the disclination strengthes. When the Jacobian determinant vanishes, the generation, annihilation, intersection, splitting and merging processes of the saddle-splay energy density are detailed in the neighborhoods of the limit points and bifurcation points, respectively. It is shown that the disclination line with high topological quantum number is unstable and will evolve to the low topological quantum number states through the splitting process.展开更多
The Gibbs free energy differences between the supercooled liquid and the crystalline mixture for the (Zr_(52.5)Ti_5Al_(10)-Ni_(14.6)Cu_(17.9))_((100-x)/100)Sn_x (x=0, 1, 2, 3, 4 and 5) glass forming alloys are estimat...The Gibbs free energy differences between the supercooled liquid and the crystalline mixture for the (Zr_(52.5)Ti_5Al_(10)-Ni_(14.6)Cu_(17.9))_((100-x)/100)Sn_x (x=0, 1, 2, 3, 4 and 5) glass forming alloys are estimated by introducing the equationproposed by Thompson, Spaepen and Turnbull. It can be seen that the Gibbs free energy differences decrease firstas the increases of Sn addition smaller than 3, then followed by a decrease due to the successive addition of Snlarger than 3, indicating that the thermal stabilities of these glass forming alloys increase first and then followed by adecrease owing to the excessive addition of Sn. Furthermore, the activation energy of Zr_(52.5)Ti_5Al_(10)Ni_(14.6)Cu_(17.9) and(Zr_(52.5)Ti_5Al_(10)Ni_(14.6)Cu_(17.9))_(0.97)Sn_3 was evaluated by Kissinger equation. It is noted that the Sn addition increases theactivation energies for glass transition and crystallization, implying that the higher thermal stability can be obtainedby appropriate addition of Sn.展开更多
Rare earth composite phosphate (RECP) was doped into the ceramic glazes. The contact angle and surface free energy were characterized by the OCA-30 automatism contact angle test system. Through studied the influence o...Rare earth composite phosphate (RECP) was doped into the ceramic glazes. The contact angle and surface free energy were characterized by the OCA-30 automatism contact angle test system. Through studied the influence of RECP on the surface free energy of ceramic glaze and movement modality of oil on the ceramic glaze in the water, the results show that the ceramic surface free energy increase obviously after dope RECP. Analysis and calculation show that the surface free energy increase mainly profited from the surface hydroxyl groups increase.展开更多
The conformational entropy S and free energy F were calculated by exact enumeration of polysilane chain up to 23 segments with excluded volume (EV) and long-range van der Waals (VW) interaction. A nonlinear relation b...The conformational entropy S and free energy F were calculated by exact enumeration of polysilane chain up to 23 segments with excluded volume (EV) and long-range van der Waals (VW) interaction. A nonlinear relation between SEV+VW and chain length n was found though S-EV was found to vary linearly with n. We found that the second-order transition temperature of polysilane chain with VW interaction increases with the increase of chain length, while that of polysilane chain without VW interaction is chain length independent. Moreover, the free energies FEV+VW and F-EV are both linearly related with n, and FEV+VW < F-EV for all temperatures.展开更多
The temperature dependence of standard free energy of formation of LaNi_5,CeNi_5 has been de- termined by galvanic—cell technique using 0.95LaF_3·0.05CaF_2 polycrystalline solid electrolyte.The cell used can be ...The temperature dependence of standard free energy of formation of LaNi_5,CeNi_5 has been de- termined by galvanic—cell technique using 0.95LaF_3·0.05CaF_2 polycrystalline solid electrolyte.The cell used can be expressed as: Mo|La,LaF_3|0.95LaF_3·0.05CaF2|LaNi_5,Ni,LaF_3|Mo(903～1173K) Mo|La|0.95LaF_3·0.05CaF_2|LaNi_5,Ni|Mo(903～1173K) Mo|Ce,CeF_3|0.95LaF_3·0.05CaF_2|CeNi_5,Ni,CeF_3|Mo(873～1023K) The experimental results are as follows: △G_(f,LaNi_5)~0=-152590+13.143T±150 J/mol(903～1173K) △G_(f,CeNi_5)~0=-157600+25.514T±150 J/mol(873～1023K)展开更多
The correlation relationships of apparent extraction equilibrium constant (1gK(ex)) with the electronic effect parameter( Sigma sigma(Phi)) and the steric effect parameter ( Sigma upsilon ) of the substituents in extr...The correlation relationships of apparent extraction equilibrium constant (1gK(ex)) with the electronic effect parameter( Sigma sigma(Phi)) and the steric effect parameter ( Sigma upsilon ) of the substituents in extractant molecules are investigated by linear regression analysis in the extraction of rare earths by various classes and structures of monoacidic organophosphorus extractants. The results indicate that in Linear free energy relationship formula 1gK(ex) = rho Sigma sigma(Phi) + psi Sigma upsilon + h generally follows for this kind of extraction systems. Accordingly, the quantitative structure-behaviour relationships of extractants are discussed. These relationships can be preliminarily applied to predict the 1gK(ex) values of rare earth extraction with definite structures of this class of extractants, and thus can provide some directions for the design of new RE extractants.展开更多
基金This work was financially supported by the Key Technologies R&D Programme of Tianjin(06YFGZGX02400).
文摘Cu-Zn,Cu-Zn-Sn,Cu-Zn-Ni alloys were melted by vacuum smelter.The effect factors to the surface free energy of the alloys such as chemical composition,crystal structure and surface crystal lattice distortion etc.were investigated by OCA30 automatic contact angle test instrument,metallography microscope and XRD instrument etc.Results suggests:adding alloy element to Cu may increase its surface free energy,and the more kinds of alloy elements are added,the more surface free energy increases;the alloy element Sn an increase the surface free energy of Cu-Zn alloy;Cu-Zn alloy with fir-tree crystal structure,great phase discrepancy and obvious composition aliquation has greater surface free energy;Cu-Zn alloy with compounds and serious surface crystal lattice distortion has greater surface free energy.
基金The project supported by the Natural Science Foundation of Sichuan Normal University
文摘The free energy at low temperature in 1D sine-Gordon-Thirring model with impurity coupling is studied by means of functional integrals method. For massive free sine-Gordon-Thirring model, free energy is obtained from perturbation expansion of functional determinant. Moreover, the free energy of massive model is calculated by use of an auxiliary Bose field method.
基金This work is financially supported by the Chinese Education Ministry and Donghua University of China (No. 2B01).
文摘The column wicking technique was applied to estimate the surface free energy of cellulose, the importance of which is to obtain a real effective capillary radius, Reff, initially from the plot of Washburn penetration distance versus time. Since the cellulose sample could not be packed with good reproducibility, therefore, Reff can not be obtained readily from the slope of the plot. A method was developed in this paper by uniting all apparent packing heights with a unique value to deduce a real effective capillary radius. Based on the defined critical packing height related to the critical packing density, the surface free energy and acid-base properties of cellulose Sigma C8002 were estimated.
基金Supported by the Leading Academic Discipline Project of Shanghai Municipal Education Commission(J50502)the Construction of Shanghai Science and Technology Commission(13DZ2260900)
文摘A kinetic model was proposed to predict the seawater fouling process in the seawater heat exchangers.The new model adopted an expression combining depositional and removal behaviors for seawater fouling based on the Kern–Seaton model.The present model parameters include the integrated kinetic rate of deposition(k d)and the integrated kinetic rate of removal(k r),which have clear physical signi ficance.A seawater-fouling monitoring device was established to validate the model.The experimental data were well fitted to the model,and the parameters were obtained in different conditions.SEM and EDX analyses were performed after the experiments,and the results show that the main components of seawater fouling are magnesium hydroxide and aluminum hydroxide.The effects of surface temperature,flow velocity and surface free energy were assessed by the model and the experimental data.The results indicate that the seawater fouling becomes aggravated as the surface temperature increased in a certain range,and the seawater fouling resistance reduced as the flow velocity of seawater increased.Furthermore,the effect of the surface free energy of metals was analyzed,showing that the lower surface free energy mitigates the seawater fouling accumulation.
基金the National Natural Science Foundation of China(No.31101085)the Scientific Research and Development Foundation for Start-up Projects of Zhejiang Agriculture and Forestry University (No.2034020044)
文摘The purpose of this study is to develop a standard methodology for measuring the surface free energy (SFE),and its component parts of bamboo fiber materials.The current methods was reviewed to determine the surface tension of natural fibers and the disadvantages of techniques used were discussed.Although numerous techniques have been employed to characterize surface tension of natural fibers,it seems that the credibility of results obtained may often be dubious.In this paper,critical surface tension estimates were obtained from computer aided machine vision based measurement.Data were then analyzed by the least squares method to estimate the components of SFE.SFE was estimated by least squares analysis and also by Schultz' method.By using the Fowkes method the polar and disperse fractions of the surface free energy of bamboo fiber materials can be obtained.Strictly speaking,this method is based on a combination of the knowledge of Fowkes theory. SFE is desirable when adhesion is required,and it avoids some of the limitations of existing studies which has been proposed.The calculation steps described in this research are only intended to explain the methods.The results show that the method that only determines SFE as a single parameter may be unable to differentiate adequately between bamboo fiber materials,but it is feasible and very efficient.In order to obtain the maximum performance from the computer aided machine vision based measurement instruments,this measurement should be recommended and kept available for reference.
基金Supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China (Grant No. 200352)
文摘In this study, the contact angles of three different reference liquids （including distilled water, diiodomethane, and formamide） and PF resin on the surfaces of Chinese fir （Cunningharnia lanceolata） samples untreated or treated with different concentrations of ACQ-D （ammoniacal copper quat Type D） solutions were measured. Then, the surface free energy was calculated by two approaches： acid-base approach and geometric mean approach. ACQ-D treatment caused higher contact angles and lower surface free energies at a retention level corresponding to the commodity treated wood products. When wood was treated with much higher concentrations of ACQ-D, the total surface free energy of wood would be higher than the untreated control. Acid-base/polar components related with the hydrogen bonding state in wood were considered to be responsible for the observed changes according to the applied approaches. The hydrophobic properties and also higher contact angles of PF resin drop on wood surfaces after ACQ-D treatment at a reasonable retention level confirms the changes on surface free energy.
基金the National Natural Science Foundation of China(Grant Nos.11874309 and 11474237)the 111 Project(Grant No.B16029)。
文摘Src SH3 protein domain is a typical two-state protein which has been confirmed by research of denaturant-induced unfolding dynamics.Force spectroscopy experiments by optical tweezers and atomic force microscopy have measured the force-dependent unfolding rates with different kinds of pulling geometry.However,the equilibrium folding and unfolding dynamics at constant forces has not been reported.Here,using stable magnetic tweezers,we performed equilibrium folding and unfolding dynamic measurement and force-jump measurement of src SH3 domain with tethering points at its N-and C-termini.From the obtained force-dependent transition rates,a detailed two-state free energy landscape of src SH3 protein is constructed with quantitative information of folding free energy,transition state barrier height and position,which exemplifies the capability of magnetic tweezers to study protein folding and unfolding dynamics.
文摘A β”/β-Al_2O_3 solid electrolyte was prepared and used in a Na conentration galvanic cell: (-)O_2(in Ar),SnO_2,Na_2SnO_3|β"/β-Al_2O_3]NaCrO_2,Cr_2O_3,O_2(in Ar)(+).The emf measurements were carried out in temperature range of 912—1223 K:E=652.1— 0.2092 T+2.3(mV).Using this equation and cited free energies of formation of NaCrO_2, Cr_2O_3 and SnO_2,the molar free energy of formation of Na_2 SnO_3 may be calculated by ΔG°=-1050+0.2544 T±5.4(kJ mol^(-1)).
基金financially supported by the National Natural Science Foundation of China (No.51234009)
文摘β-β″-Al2O3precursor powder was successfully prepared by a solid-phase sintering method with Li2CO3, Na2CO3 （as the sources of Li20 and Na20, respectively） and β″-Al2O3 powder as the raw materials. The precursor was characterized by X-ray diffraction （XRD） and scan- ning electron microscope （SEM）. The results indicate that the amount of Na20 in the raw materials has a great effect on the formation of β″-Al2O3 in the β-β″-Al2O3 precursor. When Na20 content is 10 wt%, the content of β″-Al2O3 phase reaches the maximum value of 86.24 wt% in the precursor. The β-β″-Al2O3 ceramic was prepared from β-β″-Al2O3 precursor powder by isostatic pressing and burying sintering process. The conductive property of the β-β″-Al2O3 ceramic was examined by electrochemical impedance spectroscopy （EIS） method, and the density was measured by the Archimedes method. The results reveal that when 10 wt% Na20 was added, the sample exhibits the best performance with the lowest resistivity of 4.51.cm and the highest density of 3.25 g.cm 3. A solid electrolyte battery of PtlSnQ, Na2SnO3113 β-β″-Al2O3 Na CrO2, Cr2lO3 Pt was assembled by the β-β″-Al2O3 electrolyte tube to measure the open potential of the resulting battery, and the formation free energy of sodium stannate was calculated In the temperature range of 1273-773 K, the relationship between formation free energy of sodiumstannate and temperature was generated as follows：△GNa2SnO3 0=-1040.83＋0.2221T±7.54.
基金This work was financially supported by the Key Technologies R&D Programme of Hebei Province(401073).
文摘The effects of acetylene black powder surface free energy on air electrode electrochemical performance and lifetime were studied.The acetylene black was immersed in 30%H_(2)O_(2)at room temperature and the changes of functional groups and surface free energy were investigated by X-ray Photoelectron Spectroscopy(XPS)and powder contact angle(CA).The air electrode performance was characterized by the potential polarization curves and the lifetime was measured by constant-current discharge.It shows that,its surface free energy is the lowest when the acetylene black is immersed in H_(2)O_(2)for 240 h.The polarization potential of the air electrode prepared by the pretreated acetylene black is 0.25 V(vs.Hg/HgO),0.21 V lower than the air electrode with untreated acetylene black when the working current density is 100 mA·cm^(-1).And its lifetime is over 800 h at 80 mA·cm^(-1).The pretreatment of acetylene black for proper time by H_(2)O_(2)is favorable for the stability of the tri-phase reaction interface of air electrode and improvement of its performance.
文摘Estimation of protein-ligand binding affinity within chemical accuracy is one of the grand challenges in structure-based rational drug design. With the efforts over three decades, free energy methods based on equilibrium molecular dynamics （MD） simulations have become mature and are nowadays routinely applied in the community of computational chemistry. On the contrary, nonequilibrinm MD simulation methods have attracted less attention, despite their underlying rigor in mathematics and potential advantage in efficiency. In this work, the equilibrium and nonequilibrium simulation methods are compared in terms of accuracy and convergence rate in the calculations of relative binding free energies. The proteins studied are T4-lysozyme mutant L99A and COX-2. For each protein, two ligands are studied. The results show that the noneqnilibrium simulation method can be competitively as accurate as the equilibrium method, and the former is more efficient than the latter by considering the convergence rate with respect to the cost of wall clock time. In addition, Bennett acceptance ratio, which is a bidirectional post-processing method, converges faster than the unidirectional Jarzynski equality for the nonequilibrium simulations.
文摘A dynamic free energy hysteresis model in magnetostrictive actuators is presented.It is the free energy hysteresis model coupled to an ordinary different equation in an unusual way.According to its special structure,numerical implementation method of the dynamic model is provided.The resistor parameter in the dynamic model changes according to different frequency ranges.This makes numerical implementation results reasonable in the discussed operating frequency range.The validity of the dynamic free energy model is illustrated by comparison with experimental data.
基金the financial support from the National Key R&D Program of China(Grant No.2020YFA0405700).
文摘Online monitoring and diagnosis of production processes face great challenges due to the nonlinearity and multivariate of complex industrial processes.Traditional process monitoring methods employ kernel function or multilayer neural networks to solve the nonlinear mapping problem of data.However,the above methods increase the model complexity and are not interpretable,leading to difficulties in subsequent fault recognition/diagnosis/location.A process monitoring and diagnosis method based on the free energy of Gaussian-Bernoulli restricted Boltzmann machine(GBRBM-FE)was proposed.Firstly,a GBRBM network was established to make the probability distribution of the reconstructed data as close as possible to the probability distribution of the raw data.On this basis,the weights and biases in GBRBM network were used to construct F statistics,which represents the free energy of the sample.The smaller the energy of the sample is,the more normal the sample is.Therefore,F statistics can be used to monitor the production process.To diagnose fault variables,the F statistic for each sample was decomposed to obtain the Fv statistic for each variable.By analyzing the deviation degree between the corresponding variables of abnormal samples and normal samples,the cause of process abnormalities can be accurately located.The application of converter steelmaking process demonstrates that the proposed method outperforms the traditional methods,in terms of fault monitoring and diagnosis performance.
基金supported by the National Science Foundation of China (10732050,10872115 and 11025208)Excellent Young Scholars Research Fund of Beijing Institute of Technology
文摘Jarzynski＇ identity （JI） method was suggested a promising tool for reconstructing free energy landscape of biomolecular interactions in numerical simulations and ex- periments. However, JI method has not yet been well tested in complex systems such as ligand-receptor molecular pairs. In this paper, we applied a huge number of steered molec- ular dynamics （SMD） simulations to dissociate the protease of human immunodeficiency type I virus （HIV-1 protease） and its inhibitors. We showed that because of intrinsic com- plexity of the ligand-receptor system, the energy barrier pre- dicted by JI method at high pulling rates is much higher than experimental results. However, with a slower pulling rate and fewer switch times of simulations, the predictions of JI method can approach to the experiments. These results sug- gested that the JI method is more appropriate for reconstruct- ing free energy landscape using the data taken from experi- ments, since the pulling rates used in experiments are often much slower than those in SMD simulations. Furthermore, we showed that a higher loading stiffness can produce higher precision of calculation of energy landscape because it yields a lower mean value and narrower bandwidth of work distri- bution in SMD simulations.
基金Natural Science Foundation of Shanghai Municipal Committee of Science and Technology，国家自然科学基金，Shanghai Municipal Committee of Science and Technology
文摘In the light of φ-mapping method-and topological current theory, the effect of disclination lines on the free energy density of nematic liquid crystals is studied. It is pointed out that the total Frank free energy density can be divided into two parts. One is the distorted energy density of director field around the disclination lines. The other is the saddle-splay energy density, which is shown to be centralized at the disclination lines and to he topologically quantized in the unit of kπ/2 when the Jacobian determinant of the director field does not vanish at the singularities of the director field. The topological quantum numbers are determined by the Hopf indices and Brouwer degrees of the director field at the disclination lines, i.e., the disclination strengthes. When the Jacobian determinant vanishes, the generation, annihilation, intersection, splitting and merging processes of the saddle-splay energy density are detailed in the neighborhoods of the limit points and bifurcation points, respectively. It is shown that the disclination line with high topological quantum number is unstable and will evolve to the low topological quantum number states through the splitting process.
文摘The Gibbs free energy differences between the supercooled liquid and the crystalline mixture for the (Zr_(52.5)Ti_5Al_(10)-Ni_(14.6)Cu_(17.9))_((100-x)/100)Sn_x (x=0, 1, 2, 3, 4 and 5) glass forming alloys are estimated by introducing the equationproposed by Thompson, Spaepen and Turnbull. It can be seen that the Gibbs free energy differences decrease firstas the increases of Sn addition smaller than 3, then followed by a decrease due to the successive addition of Snlarger than 3, indicating that the thermal stabilities of these glass forming alloys increase first and then followed by adecrease owing to the excessive addition of Sn. Furthermore, the activation energy of Zr_(52.5)Ti_5Al_(10)Ni_(14.6)Cu_(17.9) and(Zr_(52.5)Ti_5Al_(10)Ni_(14.6)Cu_(17.9))_(0.97)Sn_3 was evaluated by Kissinger equation. It is noted that the Sn addition increases theactivation energies for glass transition and crystallization, implying that the higher thermal stability can be obtainedby appropriate addition of Sn.
文摘Rare earth composite phosphate (RECP) was doped into the ceramic glazes. The contact angle and surface free energy were characterized by the OCA-30 automatism contact angle test system. Through studied the influence of RECP on the surface free energy of ceramic glaze and movement modality of oil on the ceramic glaze in the water, the results show that the ceramic surface free energy increase obviously after dope RECP. Analysis and calculation show that the surface free energy increase mainly profited from the surface hydroxyl groups increase.
文摘The conformational entropy S and free energy F were calculated by exact enumeration of polysilane chain up to 23 segments with excluded volume (EV) and long-range van der Waals (VW) interaction. A nonlinear relation between SEV+VW and chain length n was found though S-EV was found to vary linearly with n. We found that the second-order transition temperature of polysilane chain with VW interaction increases with the increase of chain length, while that of polysilane chain without VW interaction is chain length independent. Moreover, the free energies FEV+VW and F-EV are both linearly related with n, and FEV+VW < F-EV for all temperatures.
基金The project supported by the National Natural Science Foundation of China
文摘The temperature dependence of standard free energy of formation of LaNi_5,CeNi_5 has been de- termined by galvanic—cell technique using 0.95LaF_3·0.05CaF_2 polycrystalline solid electrolyte.The cell used can be expressed as: Mo|La,LaF_3|0.95LaF_3·0.05CaF2|LaNi_5,Ni,LaF_3|Mo(903～1173K) Mo|La|0.95LaF_3·0.05CaF_2|LaNi_5,Ni|Mo(903～1173K) Mo|Ce,CeF_3|0.95LaF_3·0.05CaF_2|CeNi_5,Ni,CeF_3|Mo(873～1023K) The experimental results are as follows: △G_(f,LaNi_5)~0=-152590+13.143T±150 J/mol(903～1173K) △G_(f,CeNi_5)~0=-157600+25.514T±150 J/mol(873～1023K)
文摘The correlation relationships of apparent extraction equilibrium constant (1gK(ex)) with the electronic effect parameter( Sigma sigma(Phi)) and the steric effect parameter ( Sigma upsilon ) of the substituents in extractant molecules are investigated by linear regression analysis in the extraction of rare earths by various classes and structures of monoacidic organophosphorus extractants. The results indicate that in Linear free energy relationship formula 1gK(ex) = rho Sigma sigma(Phi) + psi Sigma upsilon + h generally follows for this kind of extraction systems. Accordingly, the quantitative structure-behaviour relationships of extractants are discussed. These relationships can be preliminarily applied to predict the 1gK(ex) values of rare earth extraction with definite structures of this class of extractants, and thus can provide some directions for the design of new RE extractants.
