In order to study the failure mechanism of backfill and the reasonable matches between backfill and rock mass, and to achieve the object of safe and efficient mining in metal mine, four types of backfills were tested ...In order to study the failure mechanism of backfill and the reasonable matches between backfill and rock mass, and to achieve the object of safe and efficient mining in metal mine, four types of backfills were tested under uniaxial compression loading, with cement?tailing ratios of 0.250:1, 0.125:1, 0.100:1 and 0.083:1, respectively. With the help of the stress?strain curves, the deformation and failure characteristics of different backfills with differing cement?tailing ratios were analyzed. Based on the experimental results, the damage constitutive equations of cemented backfills with four cement?tailing ratios were proposed on the basis of damage mechanics. Moreover, comparative analysis of constitutive model and experimental results were made to verify the reliability of the damage model. In addition, an energy model using catastrophe theory to obtain the instability criteria of system was established to study the interaction between backfill and rock mass, and then the system instability criterion was deduced. The results show that there are different damage characteristics for different backfills, backfills with lower cement?tailing ratio tend to have a lower damage value when stress reaches peak value, and damage more rapidly and more obviously in failure process after peak value of stress; the stiffness and elastic modulus of rock mass with lower strength are more likely to lead to system instability. The results of this work provide a scientific basis for the rational strength design of backfill mine.展开更多
The enamines, iminium ions, and oxazolidinones are thought to be the key intermediates in the proline-catalyzed reactions of aldehydes or ketones, but there is an extensive contro- versy about their roles. Here, the c...The enamines, iminium ions, and oxazolidinones are thought to be the key intermediates in the proline-catalyzed reactions of aldehydes or ketones, but there is an extensive contro- versy about their roles. Here, the corresponding transition states connecting any two of the three kinds of species are located at the wB97XD/6-311++G** level of theory. The calcula- tions demonstrate that the oxazolidinones are the predominant species in both the gas phase and solvents; there exists tautomeric equilibrium among these species and the equilibriums are controlled by the employed solvents and temperature in the reaction. These results demonstrate that the concentration and role of the mentioned species are controlled by the employed solvent and temperature. A new reaction pathway is presented herein for the trans- formation between iminium ions and oxazolidinones through iminium ion-water complex and oxazolidinone-water complex. The calculations demonstrate that the rate-limiting step in proline-catalyzed Mannich reaction between acetaldehyde/keteones and N-Boc imines is the formation of the C-C bond rather than the intermediates tautomerization. These calculations rationalize the available experimental observations and can be valuable in optimizing the experimental conditions of asymmetric organic-catalyzed reactions of aldehydes or ketones.展开更多
In the work of developing extrinsic fabry perot interferometric (EFPI), the key technology of polishing fiber optic endfaces and coating the multilayer of dielectric films on them is raised and resolved to settle the...In the work of developing extrinsic fabry perot interferometric (EFPI), the key technology of polishing fiber optic endfaces and coating the multilayer of dielectric films on them is raised and resolved to settle the disturbance and stability problem of EFPI, which simplifies the sensing system, improves the sensor performance and reduces the cost. In this paper, the relations between the output interferential light intensity and the F P cavity length are calculated based on the theory of mode field coupling. The EFPI fiber optic sensor is adhered to a distributed smart laminate beam to detect vibration frequency and axial strain value, the results coincident with the results tested by PZT.展开更多
Reflection data in CMP has influenced seriously in static calculations,especially in some highly weathered and structurally altered circumstances. Because of static correction in the existed problems and requests,the ...Reflection data in CMP has influenced seriously in static calculations,especially in some highly weathered and structurally altered circumstances. Because of static correction in the existed problems and requests,the authors studied the angle dependent tomographic static correction,and discussed its basic theory, including the establishment of forward model,the calculation theory of tomography and tomographic static correction. The usage of theoretical models and practical information on the method has been validated. The results show that using these methods to calculate static correction in a complex area,the quality of static correction is greatly improved.展开更多
Literature continues to generate controversies as to what it is and what it is for. That is one of the reasons for the proliferation of "literary theories." The notion is here placed between quotation marks because ...Literature continues to generate controversies as to what it is and what it is for. That is one of the reasons for the proliferation of "literary theories." The notion is here placed between quotation marks because it does not mean the same thing to all the scholars in the field. Some regard it in the same way that theory functions in the sciences, where it focuses on the object it is associated with. For example, the atomic theory of matter is concerned with the internal constitution or the characterizing properties of matter. Others, however, are looking beyond the object towards the reader and the extra-textual environment. The approaches to literary studies which look beyond the individual work to outside phenomena are many and increasing all the time as new issues and concerns arrive on the social scene. Issues of climate change are fairly topical now; and criticism is already responding with such ideas as eco-criticism. The question of the identity of the literary object has to be kept in the front burner, so that it is not swamped by the many different interests which attach to literature from time to time. Bringing attention back to the literary work is the central concern of this paper; and we are doing this by way of the metaphors of perception often used with respect to the literary work as these suggest that the work is something to focus on, rather than to see through to something else. Finally, I elaborate the concept of integrity as an appurtenance of the literary text that attracts and holds the gaze.展开更多
The geometries of one-electron reduced/oxidized species ([TOP]-/[VOP] +) of vanadyl por- phyrin (VOP) have been calculated with PBE1PBE method. The results show that for both [VOP]- and [VOP]+ the ground states ...The geometries of one-electron reduced/oxidized species ([TOP]-/[VOP] +) of vanadyl por- phyrin (VOP) have been calculated with PBE1PBE method. The results show that for both [VOP]- and [VOP]+ the ground states are triplet, in which one of the two unpaired electron occupies the dxy orbital of the V atom while the other occupies the n-orbital of porphyrin ring. Thus both [VOP]- and [VOP]+ can be considered as n-radicals. The ground state of neutral VOP molecule is doublet with the unpaired electron occupying dxy orbital of V atom. In contract to the C4v symmetry of neutral VOP molecule, [VOP]- anion has a "rectangular" distorted C2v structure due to Jahn-Teller effect. The linear vibronic coupling constants for the Jahn-Teller active modes of [TOP]- were evaluated and the node patterns of frontier KS orbitals are used to explain the reason why the distortion occurs along specific modes. The ground state [VOP]+ has a porphyrin ring with pronounced bond length alternation due to pseudo-Jahn-Teller effect, causing its symmetry declined from C4v to Ca. The bond length alternation is well explained with the node patterns of re-constructed frontier KS orbitals.展开更多
We investigate the coupled inhomogeneous nonlinear Schrodinger equation by the covariant prolongationstructure theory, and obtain its Lax's representation. Moreover, we present the corresponding Riccati equations,...We investigate the coupled inhomogeneous nonlinear Schrodinger equation by the covariant prolongationstructure theory, and obtain its Lax's representation. Moreover, we present the corresponding Riccati equations, Backlundtransformation, and one-soliton solution.展开更多
New writing systems for several of China’s minority languages were developed and implemented during a unique period in Chinese history.Throughout the different stages of modern Chinese history,these writing systems h...New writing systems for several of China’s minority languages were developed and implemented during a unique period in Chinese history.Throughout the different stages of modern Chinese history,these writing systems have had various societal functions and uses,including the improvement of education and literacy for China’s ethnic minorities.In the new era,the societal functions of these newly created systems have been weakened by the large-scale influence from both outside and within minority environment.Nevertheless,the newly created writing systems have undeniable value and significance,and they continue to serve positive functions that cannot be fulfilled by other writing systems.展开更多
The segregation effect of B on the [100](010) edge dislocation core in NiA1 single crystals is investigated using the DMol method and the discrete variational method within the framework of density functional theory...The segregation effect of B on the [100](010) edge dislocation core in NiA1 single crystals is investigated using the DMol method and the discrete variational method within the framework of density functional theory. The impurity segregation en- ergy and the charge distribution are calculated. The effects of B on the dislocation motion are discussed. The results show that B prefers to segregate at the Center-Al dislocation core. Moreover, B forms strong bonding states with its neighboring host atoms, which may not be beneficial to the motion of the dislocation. Therefore, it can be expected that the strength of NiAl single crystals may be increased.展开更多
Protein folding is regarded as a quantum transition between the torsion states of a polypeptide chain.According to the quantum theory of conformational dynamics,we propose the dynamical contact order(DCO) defined as a...Protein folding is regarded as a quantum transition between the torsion states of a polypeptide chain.According to the quantum theory of conformational dynamics,we propose the dynamical contact order(DCO) defined as a characteristic of the contact described by the moment of inertia and the torsion potential energy of the polypeptide chain between contact residues.Conse-quently,the protein folding rate can be quantitatively studied from the point of view of dynamics.By comparing theoretical calculations and experimental data on the folding rate of 80 proteins,we successfully validate the view that protein folding is a quantum conformational transition.We conclude that(i) a correlation between the protein folding rate and the contact inertial moment exists;(ii) multi-state protein folding can be regarded as a quantum conformational transition similar to that of two-state proteins but with an intermediate delay.We have estimated the order of magnitude of the time delay;(iii) folding can be classified into two types,exergonic and endergonic.Most of the two-state proteins with higher folding rate are exergonic and most of the multi-state proteins with low folding rate are endergonic.The folding speed limit is determined by exergonic folding.展开更多
This paper presents the idea of constructing reconfigurable limbs by integrating metamorphic linkages as subchains.The planar five-bar metamorphic linkages that have three phases resulting from locking of motors are c...This paper presents the idea of constructing reconfigurable limbs by integrating metamorphic linkages as subchains.The planar five-bar metamorphic linkages that have three phases resulting from locking of motors are considered.Under the assumption that the constraint exerted by the reconfigurable limb can switch between no constraint,a constraint force,and a constraint couple,the output motions of the metamorphic linkage in its two planar four-bar linkage phases are identified.By adding an appropriate joint to planar four-bar linkages with translational output,four planar five-bar linkages that can be employed in the construction of reconfigurable limbs are enumerated.Serial chains that can provide a constraint couple and a constraint force are synthesized based on screw theory.Reconfigurable limbs that have three configurations associated with the three distinct phases of the metamorphic linkages are assembled with planar five-bar metamorphic linkages and serial chains with four degrees of freedom.A class of reconfigurable parallel mechanisms are constructed by connecting a moving platform and a base with three identical reconfigurable limbs.The degrees of freedom of the reconfigurable parallel mechanism in different configurations with the metamorphic linkages in different phases are given.Finally,the actuation scheme for this kind of mechanisms is addressed.展开更多
The tautomerization of H2NCH2C(OH)NH to H2NCH2CONH2 is an important step by way of Strecker synthesis for the production of glycine in the interstellar medium (ISM) with respect to the origin of amino acids on the ear...The tautomerization of H2NCH2C(OH)NH to H2NCH2CONH2 is an important step by way of Strecker synthesis for the production of glycine in the interstellar medium (ISM) with respect to the origin of amino acids on the early Earth.Our work indicates two mechanisms for the tautomerization to occur.k CVT/SCT (rate constant) is 45.6s-1 at 50 K,obtained with the small curvature tunneling (SCT) approximation and canonical variational transition state theory (CVT),to support one mechanism assisted by quantum tunneling in the ISM.Another mechanism is through the (H2O) 2-coupled proton transfer.In the (H2O)2 coupled reaction,two H2O molecules act as a catalyst to reduce the barrier energy by 23.7 kcal mol 1,and cooperatively let a proton pass a hydrogen-bonded bridge composed of H2NCH2C(OH)NH with (H2O)2.kTST is 8.08×10-4 s-1 at 100 K,calculated with TST kinetics,to demonstrate the mechanism.Therefore,the tautomerization is feasible in the ISM.H2NCH2C(OH)NH and H2NCH2CONH2 will be detected in the ISM and found in carbonaceous chondrites.The results present new evidence for the third theory on the origin of amino acids on the early Earth.展开更多
基金Projects(2013BAB02B05,2012BAB08B01)supported by the National Science and Technology Support Program of ChinaProject(2013JSJJ029)supported by the Teacher Foundation of Central South University,ChinaProject(51074177)supported by the Joint Funding of National Natural Science Foundation and Shanghai Baosteel Group Corporation,China
文摘In order to study the failure mechanism of backfill and the reasonable matches between backfill and rock mass, and to achieve the object of safe and efficient mining in metal mine, four types of backfills were tested under uniaxial compression loading, with cement?tailing ratios of 0.250:1, 0.125:1, 0.100:1 and 0.083:1, respectively. With the help of the stress?strain curves, the deformation and failure characteristics of different backfills with differing cement?tailing ratios were analyzed. Based on the experimental results, the damage constitutive equations of cemented backfills with four cement?tailing ratios were proposed on the basis of damage mechanics. Moreover, comparative analysis of constitutive model and experimental results were made to verify the reliability of the damage model. In addition, an energy model using catastrophe theory to obtain the instability criteria of system was established to study the interaction between backfill and rock mass, and then the system instability criterion was deduced. The results show that there are different damage characteristics for different backfills, backfills with lower cement?tailing ratio tend to have a lower damage value when stress reaches peak value, and damage more rapidly and more obviously in failure process after peak value of stress; the stiffness and elastic modulus of rock mass with lower strength are more likely to lead to system instability. The results of this work provide a scientific basis for the rational strength design of backfill mine.
文摘The enamines, iminium ions, and oxazolidinones are thought to be the key intermediates in the proline-catalyzed reactions of aldehydes or ketones, but there is an extensive contro- versy about their roles. Here, the corresponding transition states connecting any two of the three kinds of species are located at the wB97XD/6-311++G** level of theory. The calcula- tions demonstrate that the oxazolidinones are the predominant species in both the gas phase and solvents; there exists tautomeric equilibrium among these species and the equilibriums are controlled by the employed solvents and temperature in the reaction. These results demonstrate that the concentration and role of the mentioned species are controlled by the employed solvent and temperature. A new reaction pathway is presented herein for the trans- formation between iminium ions and oxazolidinones through iminium ion-water complex and oxazolidinone-water complex. The calculations demonstrate that the rate-limiting step in proline-catalyzed Mannich reaction between acetaldehyde/keteones and N-Boc imines is the formation of the C-C bond rather than the intermediates tautomerization. These calculations rationalize the available experimental observations and can be valuable in optimizing the experimental conditions of asymmetric organic-catalyzed reactions of aldehydes or ketones.
文摘In the work of developing extrinsic fabry perot interferometric (EFPI), the key technology of polishing fiber optic endfaces and coating the multilayer of dielectric films on them is raised and resolved to settle the disturbance and stability problem of EFPI, which simplifies the sensing system, improves the sensor performance and reduces the cost. In this paper, the relations between the output interferential light intensity and the F P cavity length are calculated based on the theory of mode field coupling. The EFPI fiber optic sensor is adhered to a distributed smart laminate beam to detect vibration frequency and axial strain value, the results coincident with the results tested by PZT.
文摘Reflection data in CMP has influenced seriously in static calculations,especially in some highly weathered and structurally altered circumstances. Because of static correction in the existed problems and requests,the authors studied the angle dependent tomographic static correction,and discussed its basic theory, including the establishment of forward model,the calculation theory of tomography and tomographic static correction. The usage of theoretical models and practical information on the method has been validated. The results show that using these methods to calculate static correction in a complex area,the quality of static correction is greatly improved.
文摘Literature continues to generate controversies as to what it is and what it is for. That is one of the reasons for the proliferation of "literary theories." The notion is here placed between quotation marks because it does not mean the same thing to all the scholars in the field. Some regard it in the same way that theory functions in the sciences, where it focuses on the object it is associated with. For example, the atomic theory of matter is concerned with the internal constitution or the characterizing properties of matter. Others, however, are looking beyond the object towards the reader and the extra-textual environment. The approaches to literary studies which look beyond the individual work to outside phenomena are many and increasing all the time as new issues and concerns arrive on the social scene. Issues of climate change are fairly topical now; and criticism is already responding with such ideas as eco-criticism. The question of the identity of the literary object has to be kept in the front burner, so that it is not swamped by the many different interests which attach to literature from time to time. Bringing attention back to the literary work is the central concern of this paper; and we are doing this by way of the metaphors of perception often used with respect to the literary work as these suggest that the work is something to focus on, rather than to see through to something else. Finally, I elaborate the concept of integrity as an appurtenance of the literary text that attracts and holds the gaze.
文摘The geometries of one-electron reduced/oxidized species ([TOP]-/[VOP] +) of vanadyl por- phyrin (VOP) have been calculated with PBE1PBE method. The results show that for both [VOP]- and [VOP]+ the ground states are triplet, in which one of the two unpaired electron occupies the dxy orbital of the V atom while the other occupies the n-orbital of porphyrin ring. Thus both [VOP]- and [VOP]+ can be considered as n-radicals. The ground state of neutral VOP molecule is doublet with the unpaired electron occupying dxy orbital of V atom. In contract to the C4v symmetry of neutral VOP molecule, [VOP]- anion has a "rectangular" distorted C2v structure due to Jahn-Teller effect. The linear vibronic coupling constants for the Jahn-Teller active modes of [TOP]- were evaluated and the node patterns of frontier KS orbitals are used to explain the reason why the distortion occurs along specific modes. The ground state [VOP]+ has a porphyrin ring with pronounced bond length alternation due to pseudo-Jahn-Teller effect, causing its symmetry declined from C4v to Ca. The bond length alternation is well explained with the node patterns of re-constructed frontier KS orbitals.
基金Supported by Beijing Jiao-Wei Key Project KZ200810028013the Natural Science Foundation of China under Grant No. 10871135
文摘We investigate the coupled inhomogeneous nonlinear Schrodinger equation by the covariant prolongationstructure theory, and obtain its Lax's representation. Moreover, we present the corresponding Riccati equations, Backlundtransformation, and one-soliton solution.
文摘New writing systems for several of China’s minority languages were developed and implemented during a unique period in Chinese history.Throughout the different stages of modern Chinese history,these writing systems have had various societal functions and uses,including the improvement of education and literacy for China’s ethnic minorities.In the new era,the societal functions of these newly created systems have been weakened by the large-scale influence from both outside and within minority environment.Nevertheless,the newly created writing systems have undeniable value and significance,and they continue to serve positive functions that cannot be fulfilled by other writing systems.
基金supported by the National Natural Science Foundation of China (Grant No. 10705055)
文摘The segregation effect of B on the [100](010) edge dislocation core in NiA1 single crystals is investigated using the DMol method and the discrete variational method within the framework of density functional theory. The impurity segregation en- ergy and the charge distribution are calculated. The effects of B on the dislocation motion are discussed. The results show that B prefers to segregate at the Center-Al dislocation core. Moreover, B forms strong bonding states with its neighboring host atoms, which may not be beneficial to the motion of the dislocation. Therefore, it can be expected that the strength of NiAl single crystals may be increased.
基金supported by the Distinguished Scientist Award of Inner Mongolia Autonomous Region(2008)a Major Project Fund of Inner Mongolia University of Technology(Grant No.ZD200917)a Project Fund of Inner Mongolia Natural Science(Grant No.2010BS0104)
文摘Protein folding is regarded as a quantum transition between the torsion states of a polypeptide chain.According to the quantum theory of conformational dynamics,we propose the dynamical contact order(DCO) defined as a characteristic of the contact described by the moment of inertia and the torsion potential energy of the polypeptide chain between contact residues.Conse-quently,the protein folding rate can be quantitatively studied from the point of view of dynamics.By comparing theoretical calculations and experimental data on the folding rate of 80 proteins,we successfully validate the view that protein folding is a quantum conformational transition.We conclude that(i) a correlation between the protein folding rate and the contact inertial moment exists;(ii) multi-state protein folding can be regarded as a quantum conformational transition similar to that of two-state proteins but with an intermediate delay.We have estimated the order of magnitude of the time delay;(iii) folding can be classified into two types,exergonic and endergonic.Most of the two-state proteins with higher folding rate are exergonic and most of the multi-state proteins with low folding rate are endergonic.The folding speed limit is determined by exergonic folding.
基金supported by the National Natural Science Foundation of China(Grant Nos.51075025,51175029)Beijing Natural Science Foundation of China(Grant No.3132019)the Program for New Century Excellent Talents in University of China(Grant No.NCET-12-0769)
文摘This paper presents the idea of constructing reconfigurable limbs by integrating metamorphic linkages as subchains.The planar five-bar metamorphic linkages that have three phases resulting from locking of motors are considered.Under the assumption that the constraint exerted by the reconfigurable limb can switch between no constraint,a constraint force,and a constraint couple,the output motions of the metamorphic linkage in its two planar four-bar linkage phases are identified.By adding an appropriate joint to planar four-bar linkages with translational output,four planar five-bar linkages that can be employed in the construction of reconfigurable limbs are enumerated.Serial chains that can provide a constraint couple and a constraint force are synthesized based on screw theory.Reconfigurable limbs that have three configurations associated with the three distinct phases of the metamorphic linkages are assembled with planar five-bar metamorphic linkages and serial chains with four degrees of freedom.A class of reconfigurable parallel mechanisms are constructed by connecting a moving platform and a base with three identical reconfigurable limbs.The degrees of freedom of the reconfigurable parallel mechanism in different configurations with the metamorphic linkages in different phases are given.Finally,the actuation scheme for this kind of mechanisms is addressed.
基金supported by the One-Hundred-Talents Project of Chinese Academy of Sciences,and the Academic Talent Foundation of Yunnan Province,China (Grant No.2006PY01-29)
文摘The tautomerization of H2NCH2C(OH)NH to H2NCH2CONH2 is an important step by way of Strecker synthesis for the production of glycine in the interstellar medium (ISM) with respect to the origin of amino acids on the early Earth.Our work indicates two mechanisms for the tautomerization to occur.k CVT/SCT (rate constant) is 45.6s-1 at 50 K,obtained with the small curvature tunneling (SCT) approximation and canonical variational transition state theory (CVT),to support one mechanism assisted by quantum tunneling in the ISM.Another mechanism is through the (H2O) 2-coupled proton transfer.In the (H2O)2 coupled reaction,two H2O molecules act as a catalyst to reduce the barrier energy by 23.7 kcal mol 1,and cooperatively let a proton pass a hydrogen-bonded bridge composed of H2NCH2C(OH)NH with (H2O)2.kTST is 8.08×10-4 s-1 at 100 K,calculated with TST kinetics,to demonstrate the mechanism.Therefore,the tautomerization is feasible in the ISM.H2NCH2C(OH)NH and H2NCH2CONH2 will be detected in the ISM and found in carbonaceous chondrites.The results present new evidence for the third theory on the origin of amino acids on the early Earth.