The electronic structure of protein chains L and M in photosynthetic reaction center (PRC) of Rhodobacter sphaeroides (Van Niel) Imhoff, Truper et Pfennig) was studied by using the Overlapping Dimer Approximation meth...The electronic structure of protein chains L and M in photosynthetic reaction center (PRC) of Rhodobacter sphaeroides (Van Niel) Imhoff, Truper et Pfennig) was studied by using the Overlapping Dimer Approximation method and the Extended Negative Factor Counter method at ab initio level. The result indicated that: (1) Amino acid residues, the molecular orbitals of which composed the main components of frontier orbitals of protein chain L (M), are located at the random coil areas of chain L (alpha helix areas of chain M). Since the random coil is flexible and more easy to change its conformation in the electron transfer process and to reduce the energy of the system, and the structure of the alpha helix is reletively stable, this difference might be one of the causes for the electron transfer in photosynthetic reaction center (PRC) only takes place along the L branch. (2) The His residues which axially coordinated to the 'special pair' P and accessory chlorophyll molecules (ABChls) are essentially important for the E-LUMO levels of P and ABChl. But, the corresponding molecular orbitals of these His residues do not appear in the composition of frontier orbitals of protein chains. It means that the interaction between pigment molecules and protein chains do not influence the contribution to the frontier orbitals of protein chains explicitly, but influences the corresponding E-LUMO levels significantly.展开更多
Understanding the fracture behavior of vertical cracks in piezoelectric semiconductor(PS)structures is vital due to their impacts on device reliability.This study establishes a model for a PS strip with a vertical cra...Understanding the fracture behavior of vertical cracks in piezoelectric semiconductor(PS)structures is vital due to their impacts on device reliability.This study establishes a model for a PS strip with a vertical crack under combined mechanical and electric loading,considering both central and edge cracks.Using Fourier transforms and dislocation density functions,the Mode-Ⅲproblem is converted to Cauchy-type singular integral equations.The crack surface fields,intensity factors,and energy release rate are derived.The accuracy of the proposed model is verified through the finite element(FE)simulation via COMSOL Multiphysics.The results for low electron concentrations align with those of the intrinsic piezoelectric materials,validating the correctness of the present model as well.The combined effects of crack position,applied electric loading,and initial carrier concentration on the crack propagation are analyzed.The normalized electric displacement factor shows heightened sensitivity to crack size,electromechanical loading,and carrier concentration.The crack position significantly influences the crack surface fields and normalized intensity factors due to the boundary proximity effect.展开更多
文摘The electronic structure of protein chains L and M in photosynthetic reaction center (PRC) of Rhodobacter sphaeroides (Van Niel) Imhoff, Truper et Pfennig) was studied by using the Overlapping Dimer Approximation method and the Extended Negative Factor Counter method at ab initio level. The result indicated that: (1) Amino acid residues, the molecular orbitals of which composed the main components of frontier orbitals of protein chain L (M), are located at the random coil areas of chain L (alpha helix areas of chain M). Since the random coil is flexible and more easy to change its conformation in the electron transfer process and to reduce the energy of the system, and the structure of the alpha helix is reletively stable, this difference might be one of the causes for the electron transfer in photosynthetic reaction center (PRC) only takes place along the L branch. (2) The His residues which axially coordinated to the 'special pair' P and accessory chlorophyll molecules (ABChls) are essentially important for the E-LUMO levels of P and ABChl. But, the corresponding molecular orbitals of these His residues do not appear in the composition of frontier orbitals of protein chains. It means that the interaction between pigment molecules and protein chains do not influence the contribution to the frontier orbitals of protein chains explicitly, but influences the corresponding E-LUMO levels significantly.
基金Project supported by the Guangdong Basic and Applied Basic Research Foundation of China(Nos.2022B1515020099 and 2024A1515240026)the National Natural Science Foundation of China(No.12372147)the Fundamental Research Funds for the Central Universities of China(No.HIT.OCEF.2024019)。
文摘Understanding the fracture behavior of vertical cracks in piezoelectric semiconductor(PS)structures is vital due to their impacts on device reliability.This study establishes a model for a PS strip with a vertical crack under combined mechanical and electric loading,considering both central and edge cracks.Using Fourier transforms and dislocation density functions,the Mode-Ⅲproblem is converted to Cauchy-type singular integral equations.The crack surface fields,intensity factors,and energy release rate are derived.The accuracy of the proposed model is verified through the finite element(FE)simulation via COMSOL Multiphysics.The results for low electron concentrations align with those of the intrinsic piezoelectric materials,validating the correctness of the present model as well.The combined effects of crack position,applied electric loading,and initial carrier concentration on the crack propagation are analyzed.The normalized electric displacement factor shows heightened sensitivity to crack size,electromechanical loading,and carrier concentration.The crack position significantly influences the crack surface fields and normalized intensity factors due to the boundary proximity effect.
