This paper presents a deep learning Convolutional Neural Network(CNN)for predicting grain orientations from electron backscatter diffraction(EBSD)patterns.The proposed model consists of multiple neural network layers ...This paper presents a deep learning Convolutional Neural Network(CNN)for predicting grain orientations from electron backscatter diffraction(EBSD)patterns.The proposed model consists of multiple neural network layers and has been trained on a dataset of EBSD patterns obtained from stainless steel 316(SS316).Grain orientation changes when considering the effects of temperature and strain rate on material deformation.The deep learning CNN predicts material orientation using the EBSD method to address this challenge.The accuracy of this approach is evaluated by comparing the predicted crystal orientation with the actual orientation under different conditions,using the Root-Mean-Square Error(RMSE)as the measure.Results show that changing the temperature causes different grain orientations to form,meeting the requirements.Further investigations were conducted to validate the results.展开更多
The significant impact of earthquakes on human lives and the built environment underscores the extensive human and economic losses caused by structural collapses. Over the years, researchers have focused on improving ...The significant impact of earthquakes on human lives and the built environment underscores the extensive human and economic losses caused by structural collapses. Over the years, researchers have focused on improving seismic design to mitigate earthquake-induced damages and enhance structural performance. In this study, a specific reinforced concrete (RC) frame structure at Kyungpook National University, designed for educational purposes, is analyzed as a representative case. Utilizing SAP 2000, the research conducts a nonlinear time history analysis to assess the structural performance under seismic conditions. The primary objective is to evaluate the influence of different column section designs, while maintaining identical column section areas, on structural behavior. The study employs two distinct seismic waves from Abeno (ABN) and Takatori (TKT) for the analysis, comparing the structural performance under varying seismic conditions. Key aspects examined include displacement, base shear force, base moment, joint radians, and layer displacement angle. This research is anticipated to serve as a valuable reference for seismic restraint reinforcement work on RC buildings, enriching the methods used for evaluating structures through nonlinear time history analysis based on the synthetic seismic wave approach.展开更多
Since the 21 st century, both Chinese Mainland and the United States have formulated foreign language education policiesbased on their national needs. This paper makes a comparative study of the value orientations of ...Since the 21 st century, both Chinese Mainland and the United States have formulated foreign language education policiesbased on their national needs. This paper makes a comparative study of the value orientations of foreign language education poli-cies in Chinese Mainland and the United States in the 21 st century and finds that both China and the United States have regardedtheir national interests as the essential value orientation of their foreign language education policies. To be specific,the core valueorientation of foreign language education policies in China is to enhance its cultural soft power.In contrast,the core value orienta-tion of foreign language education policies in the United States is to safeguard its national security. Through the comparison of thedifferent value orientations of foreign language education policies of the two countries, the paper provides some reference for the for-eign language education policy-making in Chinese Mainland.展开更多
The adsorption and molecular orientation of Dy@Cs2 isomer I on Au(111) has been investigated using ultrahigh-vacuum scanning tunneling microscopy at 80 K. At low coverages, the Dy@Cs2 molecules tend to grow along th...The adsorption and molecular orientation of Dy@Cs2 isomer I on Au(111) has been investigated using ultrahigh-vacuum scanning tunneling microscopy at 80 K. At low coverages, the Dy@Cs2 molecules tend to grow along the step edges of Au(111), forming small clusters and molecular chains. Adsorption of Dy@Cs2 on the edges is dominated by the fullerene-substrate interaction and presents various molecular orientations. At higher coverages, the Dy@Cs2 is found to form ordered islands consisting of small domains of equally oriented molecules. The Dy@Cs2 molecules in the islands prefer the adsorption configurations with the major C2 axis being approximately parallel to the surface of the substrate. Three preferable orientations of the Dy@Cs2 molecules are found in a two-dimensional hexagonal close packed overlayer. These observations are attributed to the interplay of the fullerene-substrate interaction and dipole-dipole interaction between the metallofullerenes.展开更多
The effect of the crystal orientations and precipitates on the corrosion behavior of Al-Cu-Li single crystals was studied by scanning electron microscopy, transmission electron microscopy, optical microscopy, immersio...The effect of the crystal orientations and precipitates on the corrosion behavior of Al-Cu-Li single crystals was studied by scanning electron microscopy, transmission electron microscopy, optical microscopy, immersion testing in exfoliation corrosion solution, and electrochemical testing. The results show that the corrosion rates of different orientations of the aged Al-Cu-Li alloy increase in the order of (001) 1 phase deteriorated the corrosion resistance of the Al-Cu-Li alloy, and the degree of deterioration differed in different crystal plane orientations. The severe localized corrosion of the aged alloy propagates along the crystallography and extends along the {111}Alplane in the form of corrosion bands.展开更多
In this research, effect of varying spatial orientations on the build time requirements for fused deposition modelling process is studied. Constructive solid geometry cylindrical primitive is taken as work piece and m...In this research, effect of varying spatial orientations on the build time requirements for fused deposition modelling process is studied. Constructive solid geometry cylindrical primitive is taken as work piece and modeling is accomplished for it. Response surface methodology is used to design the experiments and obtain statistical models for build time requirements corresponding to different orientations of the given primitive in modeller build volume. Contour width, air gap, slice height, raster width, raster angle and angle of orientation are treated as process parameters. Percentage contribution of individual process parameter is found to change for build time corresponding to different spatial orientations. Also, the average of build time requirement changes with spatial orientation. This paper attempts to clearly discuss and describe the observations with an aim to develop a clear understanding of effect of spatial variations on the build time for Fused Deposition Modelling process. This work is an integral part of process layout optimization and these results can effectively aid designers specially while tackling nesting issues.展开更多
Based on learning motivation theory and metacognitive theory, the present study reports questionnaire surveys on correlation between motivation orientations and listening metacognitive strategies among 117 English maj...Based on learning motivation theory and metacognitive theory, the present study reports questionnaire surveys on correlation between motivation orientations and listening metacognitive strategies among 117 English majors. Findings suggest that: 1) English majors are mainly stimulated by instrumental motivation and show bias towards planning and evaluation strategy in listening comprehension; 2) there is a significant positive correlation between instrumental motivation and strategy of planning and evaluation; 3) significant difference between high motive group and low motive group only exists in planning and evaluation strategy. Therefore, teachers are encouraged to help students strengthen the training of listening metacognitive strategies form long-lasting motivation and promote listening proficiency as well as self-learning ability.展开更多
A systematical study of the orientational behavior of C60 molecules in single wall carbon nanotubes (SWCNTs) with different chirality and diameter has been performed by using a model of an infinite long nanotube fil...A systematical study of the orientational behavior of C60 molecules in single wall carbon nanotubes (SWCNTs) with different chirality and diameter has been performed by using a model of an infinite long nanotube filled with two C60 (denoted as C60-1 and C60-2) molecules. We studied the preferred orientation of the C60-1 molecule when the neighboring C60-2 molecule was fixed at the pentagon, double-bond, and hexagon orientations respectively. Our results showed that the C60-1 molecule prefers the pentagon (hexagon) orientation when the tube diameter is smaller (larger) than 1.31nm (1.36nm). For the tube diameter in between, the preferred molecular orientation of C60-1 changes from pentagon to hexagon with the increasing tube diameter when the neighboring C60-2 molecule is fixed at the pentagon or double-bond orientation. A novel vertex orientation for the C60-1 molecule has been found when the C60-2 molecule is fixed at the hexagon orientation.展开更多
Most thin films have different thermal expansion coefficients from their substrates, thus thermal stresses will be introduced into the films when the temperature is changed during annealing and service. Calculations o...Most thin films have different thermal expansion coefficients from their substrates, thus thermal stresses will be introduced into the films when the temperature is changed during annealing and service. Calculations of these stresses for grains in various crystallographic orientations have been made for seven BCC transition metals Cr, Fe, Mo, Nb, Ta, V and W. Neglecting W, which is isotropic and the stresses are equiaxial and without grain orientation (hkl) dependence, the BCC metals may be grouped into two classes. In the first class (Cr, Mo, Nb and V), the (100)-oriented grains have the largest stresses, while the stresses σ1 and σ2 in other (hkl)-oriented grains decrease linearly with the increase of the angle between (hkl) and (100), and with σ1 〈 σ2 except in (100)- and (lll)-oriented grains. In the second class (Fe and Ta), on the contrary, the (100)-oriented grains have the lowest stresses, and the stresses σ1 and σ2 in other (hkl)-oriented grains increase linearly with the increase of the angle between (hkl) and (100), and with σ1 〉 σ2 except in (100)- and (111)-oriented grains.展开更多
Optimal orientations of the generalized cycles are studied. For a graph G, let D(G) be the family of the strong orientations of G,d(G)=min {d(D) D∈D(G) and ρ(G)=d(G)-d(G), whered(G) and d (D) are t...Optimal orientations of the generalized cycles are studied. For a graph G, let D(G) be the family of the strong orientations of G,d(G)=min {d(D) D∈D(G) and ρ(G)=d(G)-d(G), whered(G) and d (D) are the diameters of G and D respectively. Evaluate the value of ρ(G) is evaluated by reduction to absurdity when G is a generalized cycle Cn [Km], and a complete result is obtained.展开更多
Three rare-earth-containing heteropolyoxometalates with different sizes, Na9[Eu(W5 O18)2], K13[Eu(SiW11O39)2], and K17[Eu(P2W17O61)2], have been incorporated by self-assembly into the interlayer of synthetic multibila...Three rare-earth-containing heteropolyoxometalates with different sizes, Na9[Eu(W5 O18)2], K13[Eu(SiW11O39)2], and K17[Eu(P2W17O61)2], have been incorporated by self-assembly into the interlayer of synthetic multibilayer films of dimethyldioctadecylammonium chloride and exhibited different orientations.展开更多
In this work, we make an investigation on the preferences of orientations between amino acids using the orientation defined based on the local geometry of the amino acids concerned. It is found that there are common p...In this work, we make an investigation on the preferences of orientations between amino acids using the orientation defined based on the local geometry of the amino acids concerned. It is found that there are common preferences of orientations (70°, 30°, 140°) and (110°, 340°, 100°) for various pairs of amino acids. Different side chains may strengthen or weaken the common preferences, which is related to the effect of packing. Some amino acids having specific local flexibility may possess some preferences of orientations besides the common ones, such as (10°, 280°, 210°). Another analysis on the pairs of the amino acids with different secondary-structure preferences shows that the directional interaction may affect the distribution of orientation more effectively than the packing or local flexibility. All these results provide us some insight of the organization of amino acids in protein, and their relation with some related interactions.展开更多
We say that a parameter p of directed graphs has the interval property if for every graph G?and orientations of G, p can take every value between its minimum and maximum values. Let λbe the length of the lo...We say that a parameter p of directed graphs has the interval property if for every graph G?and orientations of G, p can take every value between its minimum and maximum values. Let λbe the length of the longest directed path. A question asked by C. Lin in [1] is equivalent to the question of whether λhas the interval property. In this note, we answer this question in the affirmative. We also show that the diameter of directed graphs does not have the interval property.展开更多
For a graph G, let D denote an orientation of G having minimum diameter. Define f(G) =diamD. In this paper, we concentrate on exploring the minimum diameter of Km ∨ Kn(m ≥ 1, n ≥ 1). Some special cases are know...For a graph G, let D denote an orientation of G having minimum diameter. Define f(G) =diamD. In this paper, we concentrate on exploring the minimum diameter of Km ∨ Kn(m ≥ 1, n ≥ 1). Some special cases are known: f(Km ∨ Kn) = ∞, 2, 3, where m = landn ≥ 1, m = 2 or m ≥ 4 andn = 1, m=3 and n = 1, respectively. So we only consider the case when m ≥ 2 and n ≥ 2. The following results are obtained. (1) f(Km ∨ Kn) = 3, where m = 2, 3, n ≥ 2 and m = n = 4. (2) f(Km ∨ Kn) = 2, m where m ≥ 5 andmisodd, 2 ≤ n ≤ (m[m/2])-m. (3) f(Km ∨ Kn) = 2, whereto ≥ 4 and m≡ 0(rood4), 2 ≤ n ≤ (m m/2)-(m/2+1). (4) ](Km ∨ Kn) = 2, where m ≥ 6 and m ≡ 2(mod4), 2 ≤ n ≤ (m m/2)-m/2. (5)/(Km ∨ Kn) = 3, where m ≥ 4, n 〉 (m[m/2]).展开更多
Comprehensive experiments including monotonic tension and monotonic compression of specimens taken from a rolled AZ31B Mg thick plate along five different material orientations with respect to the rolled direction(RD)...Comprehensive experiments including monotonic tension and monotonic compression of specimens taken from a rolled AZ31B Mg thick plate along five different material orientations with respect to the rolled direction(RD),and free-end torsion of a tubular specimen machined along the thickness direction(ND)were conducted.The experimental results were used to evaluate an elastic-viscoplastic self-consistent model with the consideration of twinning and detwinning(EVPSC-TDT)on magnesium(Mg)alloys.The EVPSC-TDT model provides stress-strain curves and the hardening rates in close agreement with the experimental results of all the 11 loading cases.The model adequately predicts the textures after fracture of all the 11 loading cases and the evolutions of tension twins with increasing strains for tension in the ND,compression in the RD,and torsion along the ND.The Swift effect was observed in the experiment and was properly simulated by the model.展开更多
Molecular packing patterns are crucial factors determining electron/energy transfer processes that are critical for the optoelectronic properties of organic thin film devices.Herein,the polarization-selective ultravio...Molecular packing patterns are crucial factors determining electron/energy transfer processes that are critical for the optoelectronic properties of organic thin film devices.Herein,the polarization-selective ultraviolet/infrared(UV/IR)mixed frequency ultrafast spectroscopy is applied to investigate the relative molecular orientations in two organic thin films of 7-(diethylamino)coumarin-3-carboxylic acid(DEAC)and perylene.The signal anisotropy changes caused by intermolecular energy/electron transfers are utilized to calculate the cross angles between the electronic transition dipole moment of the donor and the vibrational transition dipole moments of the acceptor,yielding the relative orientation between two adjacent molecules.Using this method,the relative orientation angle in DEAC film is determined to be 53.4°,close to 60°of its single crystalline structure,and that of the perylene film is determined to be 6.2°,also close to-0.2°of its single crystalline structure.Besides experimental uncertainties,the small difference between the angles determined by this method and those of single crystals also results from the fact that the thin film samples are polycrystalline where some of the molecules are amorphous.展开更多
The understanding of the influence of electrode characteristics on charge transport is essential in the field of molecular electronics.In this work,we investigate the electronic transport properties of molecular junct...The understanding of the influence of electrode characteristics on charge transport is essential in the field of molecular electronics.In this work,we investigate the electronic transport properties of molecular junctions comprising methylthiolterminated permethyloligosilanes and face-centered crystal Au/Ag electrodes with crystallographic orientations of(111)and(100),based on the ab initio quantum transport simulations.The calculations reveal that the molecular junction conductance is dominated by the electronic coupling between two interfacial metal–S bonding states,which can be tuned by varying the molecular length,metal material of the electrodes,and crystallographic orientation.As the permethyloligosilane backbone elongates,although theσconjugation increases,the decreasing of coupling induced by the increasing number of central Si atoms reduces the junction conductance.The molecular junction conductance of methylthiol-terminated permethyloligosilanes with Au electrodes is higher than that with Ag electrodes with a crystallographic orientation of(111).However,the conductance trend is reversed when the electrode crystallographic orientation varies from(111)to(100),which can be ascribed to the reversal of interfacial coupling between two metal–S interfacial states.These findings are conducive to elucidating the mechanism of molecular junctions and improving the transport properties of molecular devices by adjusting the electrode characteristics.展开更多
文摘This paper presents a deep learning Convolutional Neural Network(CNN)for predicting grain orientations from electron backscatter diffraction(EBSD)patterns.The proposed model consists of multiple neural network layers and has been trained on a dataset of EBSD patterns obtained from stainless steel 316(SS316).Grain orientation changes when considering the effects of temperature and strain rate on material deformation.The deep learning CNN predicts material orientation using the EBSD method to address this challenge.The accuracy of this approach is evaluated by comparing the predicted crystal orientation with the actual orientation under different conditions,using the Root-Mean-Square Error(RMSE)as the measure.Results show that changing the temperature causes different grain orientations to form,meeting the requirements.Further investigations were conducted to validate the results.
文摘The significant impact of earthquakes on human lives and the built environment underscores the extensive human and economic losses caused by structural collapses. Over the years, researchers have focused on improving seismic design to mitigate earthquake-induced damages and enhance structural performance. In this study, a specific reinforced concrete (RC) frame structure at Kyungpook National University, designed for educational purposes, is analyzed as a representative case. Utilizing SAP 2000, the research conducts a nonlinear time history analysis to assess the structural performance under seismic conditions. The primary objective is to evaluate the influence of different column section designs, while maintaining identical column section areas, on structural behavior. The study employs two distinct seismic waves from Abeno (ABN) and Takatori (TKT) for the analysis, comparing the structural performance under varying seismic conditions. Key aspects examined include displacement, base shear force, base moment, joint radians, and layer displacement angle. This research is anticipated to serve as a valuable reference for seismic restraint reinforcement work on RC buildings, enriching the methods used for evaluating structures through nonlinear time history analysis based on the synthetic seismic wave approach.
文摘Since the 21 st century, both Chinese Mainland and the United States have formulated foreign language education policiesbased on their national needs. This paper makes a comparative study of the value orientations of foreign language education poli-cies in Chinese Mainland and the United States in the 21 st century and finds that both China and the United States have regardedtheir national interests as the essential value orientation of their foreign language education policies. To be specific,the core valueorientation of foreign language education policies in China is to enhance its cultural soft power.In contrast,the core value orienta-tion of foreign language education policies in the United States is to safeguard its national security. Through the comparison of thedifferent value orientations of foreign language education policies of the two countries, the paper provides some reference for the for-eign language education policy-making in Chinese Mainland.
基金V. ACKNOWLEDGMENTS We thank Professor Shi-he Yang from the Hong Kong University of Science and Technology for supplying Dy@Cs2. This work is supported by the National Natural Science Foundation of China (No.10825415).
文摘The adsorption and molecular orientation of Dy@Cs2 isomer I on Au(111) has been investigated using ultrahigh-vacuum scanning tunneling microscopy at 80 K. At low coverages, the Dy@Cs2 molecules tend to grow along the step edges of Au(111), forming small clusters and molecular chains. Adsorption of Dy@Cs2 on the edges is dominated by the fullerene-substrate interaction and presents various molecular orientations. At higher coverages, the Dy@Cs2 is found to form ordered islands consisting of small domains of equally oriented molecules. The Dy@Cs2 molecules in the islands prefer the adsorption configurations with the major C2 axis being approximately parallel to the surface of the substrate. Three preferable orientations of the Dy@Cs2 molecules are found in a two-dimensional hexagonal close packed overlayer. These observations are attributed to the interplay of the fullerene-substrate interaction and dipole-dipole interaction between the metallofullerenes.
基金the financial support from the National Natural Science Foundation of China (No. 51961013)the Natural Science Foundation of Jiangxi Province, China (No. 20202ACBL214002)+2 种基金the China Postdoctoral Science Foundation (Nos. 2019M660159 and 2020T130093)the Postdoctoral Science Foundation of Jiangxi Province, China (No. 2019KY25)the Program of Qingjiang Excellent Young Talents of Jiangxi University of Science and Technology, China (No. JXUSTQJYX2020022)。
文摘The effect of the crystal orientations and precipitates on the corrosion behavior of Al-Cu-Li single crystals was studied by scanning electron microscopy, transmission electron microscopy, optical microscopy, immersion testing in exfoliation corrosion solution, and electrochemical testing. The results show that the corrosion rates of different orientations of the aged Al-Cu-Li alloy increase in the order of (001) 1 phase deteriorated the corrosion resistance of the Al-Cu-Li alloy, and the degree of deterioration differed in different crystal plane orientations. The severe localized corrosion of the aged alloy propagates along the crystallography and extends along the {111}Alplane in the form of corrosion bands.
文摘In this research, effect of varying spatial orientations on the build time requirements for fused deposition modelling process is studied. Constructive solid geometry cylindrical primitive is taken as work piece and modeling is accomplished for it. Response surface methodology is used to design the experiments and obtain statistical models for build time requirements corresponding to different orientations of the given primitive in modeller build volume. Contour width, air gap, slice height, raster width, raster angle and angle of orientation are treated as process parameters. Percentage contribution of individual process parameter is found to change for build time corresponding to different spatial orientations. Also, the average of build time requirement changes with spatial orientation. This paper attempts to clearly discuss and describe the observations with an aim to develop a clear understanding of effect of spatial variations on the build time for Fused Deposition Modelling process. This work is an integral part of process layout optimization and these results can effectively aid designers specially while tackling nesting issues.
文摘Based on learning motivation theory and metacognitive theory, the present study reports questionnaire surveys on correlation between motivation orientations and listening metacognitive strategies among 117 English majors. Findings suggest that: 1) English majors are mainly stimulated by instrumental motivation and show bias towards planning and evaluation strategy in listening comprehension; 2) there is a significant positive correlation between instrumental motivation and strategy of planning and evaluation; 3) significant difference between high motive group and low motive group only exists in planning and evaluation strategy. Therefore, teachers are encouraged to help students strengthen the training of listening metacognitive strategies form long-lasting motivation and promote listening proficiency as well as self-learning ability.
基金the National Basic Research Program of China(Grant No.2011CB808200)the National Natural Science Foundation of China(Grant Nos.10979001,51025206,51032001,and 21073071)the Cheung Kong Scholars Programme of China
文摘A systematical study of the orientational behavior of C60 molecules in single wall carbon nanotubes (SWCNTs) with different chirality and diameter has been performed by using a model of an infinite long nanotube filled with two C60 (denoted as C60-1 and C60-2) molecules. We studied the preferred orientation of the C60-1 molecule when the neighboring C60-2 molecule was fixed at the pentagon, double-bond, and hexagon orientations respectively. Our results showed that the C60-1 molecule prefers the pentagon (hexagon) orientation when the tube diameter is smaller (larger) than 1.31nm (1.36nm). For the tube diameter in between, the preferred molecular orientation of C60-1 changes from pentagon to hexagon with the increasing tube diameter when the neighboring C60-2 molecule is fixed at the pentagon or double-bond orientation. A novel vertex orientation for the C60-1 molecule has been found when the C60-2 molecule is fixed at the hexagon orientation.
基金Project supported by the State Key Development Programme for Basic Research of China (Grant No 2004CB619302), and the National Natural Science Foundation of China (Grant No 50271038).
文摘Most thin films have different thermal expansion coefficients from their substrates, thus thermal stresses will be introduced into the films when the temperature is changed during annealing and service. Calculations of these stresses for grains in various crystallographic orientations have been made for seven BCC transition metals Cr, Fe, Mo, Nb, Ta, V and W. Neglecting W, which is isotropic and the stresses are equiaxial and without grain orientation (hkl) dependence, the BCC metals may be grouped into two classes. In the first class (Cr, Mo, Nb and V), the (100)-oriented grains have the largest stresses, while the stresses σ1 and σ2 in other (hkl)-oriented grains decrease linearly with the increase of the angle between (hkl) and (100), and with σ1 〈 σ2 except in (100)- and (lll)-oriented grains. In the second class (Fe and Ta), on the contrary, the (100)-oriented grains have the lowest stresses, and the stresses σ1 and σ2 in other (hkl)-oriented grains increase linearly with the increase of the angle between (hkl) and (100), and with σ1 〉 σ2 except in (100)- and (111)-oriented grains.
文摘Optimal orientations of the generalized cycles are studied. For a graph G, let D(G) be the family of the strong orientations of G,d(G)=min {d(D) D∈D(G) and ρ(G)=d(G)-d(G), whered(G) and d (D) are the diameters of G and D respectively. Evaluate the value of ρ(G) is evaluated by reduction to absurdity when G is a generalized cycle Cn [Km], and a complete result is obtained.
基金supported by the National Nature Science Foundation of China(20071007)the Foundation for University Key Teacher by the Ministry of Education of China
文摘Three rare-earth-containing heteropolyoxometalates with different sizes, Na9[Eu(W5 O18)2], K13[Eu(SiW11O39)2], and K17[Eu(P2W17O61)2], have been incorporated by self-assembly into the interlayer of synthetic multibilayer films of dimethyldioctadecylammonium chloride and exhibited different orientations.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10204013, 90103031, 10074030, 10474041, 90403120 and 10021001), and the Nonlinear Project (973) of the National Science Ministry, China.
文摘In this work, we make an investigation on the preferences of orientations between amino acids using the orientation defined based on the local geometry of the amino acids concerned. It is found that there are common preferences of orientations (70°, 30°, 140°) and (110°, 340°, 100°) for various pairs of amino acids. Different side chains may strengthen or weaken the common preferences, which is related to the effect of packing. Some amino acids having specific local flexibility may possess some preferences of orientations besides the common ones, such as (10°, 280°, 210°). Another analysis on the pairs of the amino acids with different secondary-structure preferences shows that the directional interaction may affect the distribution of orientation more effectively than the packing or local flexibility. All these results provide us some insight of the organization of amino acids in protein, and their relation with some related interactions.
文摘We say that a parameter p of directed graphs has the interval property if for every graph G?and orientations of G, p can take every value between its minimum and maximum values. Let λbe the length of the longest directed path. A question asked by C. Lin in [1] is equivalent to the question of whether λhas the interval property. In this note, we answer this question in the affirmative. We also show that the diameter of directed graphs does not have the interval property.
基金the National Natural Science Foundation of China(10671095)
文摘For a graph G, let D denote an orientation of G having minimum diameter. Define f(G) =diamD. In this paper, we concentrate on exploring the minimum diameter of Km ∨ Kn(m ≥ 1, n ≥ 1). Some special cases are known: f(Km ∨ Kn) = ∞, 2, 3, where m = landn ≥ 1, m = 2 or m ≥ 4 andn = 1, m=3 and n = 1, respectively. So we only consider the case when m ≥ 2 and n ≥ 2. The following results are obtained. (1) f(Km ∨ Kn) = 3, where m = 2, 3, n ≥ 2 and m = n = 4. (2) f(Km ∨ Kn) = 2, m where m ≥ 5 andmisodd, 2 ≤ n ≤ (m[m/2])-m. (3) f(Km ∨ Kn) = 2, whereto ≥ 4 and m≡ 0(rood4), 2 ≤ n ≤ (m m/2)-(m/2+1). (4) ](Km ∨ Kn) = 2, where m ≥ 6 and m ≡ 2(mod4), 2 ≤ n ≤ (m m/2)-m/2. (5)/(Km ∨ Kn) = 3, where m ≥ 4, n 〉 (m[m/2]).
基金supported by the U.S.National Science Foundation(CMMI-1762312)the support of China Scholarship Council(CSC).
文摘Comprehensive experiments including monotonic tension and monotonic compression of specimens taken from a rolled AZ31B Mg thick plate along five different material orientations with respect to the rolled direction(RD),and free-end torsion of a tubular specimen machined along the thickness direction(ND)were conducted.The experimental results were used to evaluate an elastic-viscoplastic self-consistent model with the consideration of twinning and detwinning(EVPSC-TDT)on magnesium(Mg)alloys.The EVPSC-TDT model provides stress-strain curves and the hardening rates in close agreement with the experimental results of all the 11 loading cases.The model adequately predicts the textures after fracture of all the 11 loading cases and the evolutions of tension twins with increasing strains for tension in the ND,compression in the RD,and torsion along the ND.The Swift effect was observed in the experiment and was properly simulated by the model.
基金supported by Ministry of Science and Technology of China(No.2017YFA0204702)the National Natural Science Foundation of China(No.21627805,No.21673004,No.21804004,and No.21821004)。
文摘Molecular packing patterns are crucial factors determining electron/energy transfer processes that are critical for the optoelectronic properties of organic thin film devices.Herein,the polarization-selective ultraviolet/infrared(UV/IR)mixed frequency ultrafast spectroscopy is applied to investigate the relative molecular orientations in two organic thin films of 7-(diethylamino)coumarin-3-carboxylic acid(DEAC)and perylene.The signal anisotropy changes caused by intermolecular energy/electron transfers are utilized to calculate the cross angles between the electronic transition dipole moment of the donor and the vibrational transition dipole moments of the acceptor,yielding the relative orientation between two adjacent molecules.Using this method,the relative orientation angle in DEAC film is determined to be 53.4°,close to 60°of its single crystalline structure,and that of the perylene film is determined to be 6.2°,also close to-0.2°of its single crystalline structure.Besides experimental uncertainties,the small difference between the angles determined by this method and those of single crystals also results from the fact that the thin film samples are polycrystalline where some of the molecules are amorphous.
基金the Shandong Provincial Natural Science Foundation,China(Grant No.ZR2019PA022)the National Natural Science Foundation of China(Grant No.21933002)。
文摘The understanding of the influence of electrode characteristics on charge transport is essential in the field of molecular electronics.In this work,we investigate the electronic transport properties of molecular junctions comprising methylthiolterminated permethyloligosilanes and face-centered crystal Au/Ag electrodes with crystallographic orientations of(111)and(100),based on the ab initio quantum transport simulations.The calculations reveal that the molecular junction conductance is dominated by the electronic coupling between two interfacial metal–S bonding states,which can be tuned by varying the molecular length,metal material of the electrodes,and crystallographic orientation.As the permethyloligosilane backbone elongates,although theσconjugation increases,the decreasing of coupling induced by the increasing number of central Si atoms reduces the junction conductance.The molecular junction conductance of methylthiol-terminated permethyloligosilanes with Au electrodes is higher than that with Ag electrodes with a crystallographic orientation of(111).However,the conductance trend is reversed when the electrode crystallographic orientation varies from(111)to(100),which can be ascribed to the reversal of interfacial coupling between two metal–S interfacial states.These findings are conducive to elucidating the mechanism of molecular junctions and improving the transport properties of molecular devices by adjusting the electrode characteristics.