Quantum mechanics and molecular dynamics are used to simulate guanidinium ionic liquids. Results show that the stronger interaction exists between guanidine cation and chlorine anion with interaction energy about 109....Quantum mechanics and molecular dynamics are used to simulate guanidinium ionic liquids. Results show that the stronger interaction exists between guanidine cation and chlorine anion with interaction energy about 109.216 kcal/mol. There are two types of spatial distribution for the title system： middle and top. Middle mode is a more stable conformation according to energy and geometric distribution. It is also verified by radial distribution function. The continuous increase of carbon dioxide （CO2） does not affect the structure of ionic liquids, but CO2 molecules are always captured by the cavity of ionic liquids.展开更多
AIGaN/GaN HEMTs are investigated by numerical simulation from the self-consistent solution of Schr6dinger-Poisson-hydrodynamic （HD） systems. The influences of polarization charge and quantum effects are considered i...AIGaN/GaN HEMTs are investigated by numerical simulation from the self-consistent solution of Schr6dinger-Poisson-hydrodynamic （HD） systems. The influences of polarization charge and quantum effects are considered in this model. Then the two-dimensional conduction band and electron distribution, electron temperature characteristics, Id versus Vd and Id versus Vg, transfer characteristics and transconductance curves are obtained. Corresponding analysis and discussion based on the simulation results are subsequently given.展开更多
The system ＂substrate--graphene island on its surface＂ was modeled with using semi-empirical quantum chemistry methods for various substrates. Such system imitates the graphene nucleation and growth when using CVD ...The system ＂substrate--graphene island on its surface＂ was modeled with using semi-empirical quantum chemistry methods for various substrates. Such system imitates the graphene nucleation and growth when using CVD （chemical vapor deposition） technique. Herewith the carbon atoms can enter the island from both the substrate and the bulk of the CVD reactor. The authors show that for a wide island size range the carbon nanowalls placed perpendicularly as to the substrate is the most favorable configuration. But a transfer to this configuration is only possible providing two conditions are realized： the CVD technique is stimulated by plasma, when a strong electrical field exists near the substrate surface and preliminary decomposition of carbon carrier is realized in the bulk of the CVD-reactor.展开更多
This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Pr...This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". This study will focus on developments of novel methods to simulate excited state dynamics of molecular aggregates, with the aim of understanding several important chemical physics processes, and providing a solid foundation for predicting the opto-electronic properties of organic functional materials and devices. The contents of this study include: (1) The quantum chemical methods for electronic excited state and electronic couplings targeted for dynamics in molecular aggregates; (2) Methods to construct effective Hamiltonian models, and to solve their dynamics using system-bath approaches; (3) Non-adiabatic mixed quantum-classic methods targeted for molecular aggregates; (4) Theoretical studies of charge and energy transfer, and related spectroscopic phenomena in molecular aggregates.展开更多
Based on the analysis of carrier dynamics in quantum dots （QDs）, the numerical model of InAs/GaAs QD laser is developed by means of complete rate equations. The model includes four energy levels and among them three...Based on the analysis of carrier dynamics in quantum dots （QDs）, the numerical model of InAs/GaAs QD laser is developed by means of complete rate equations. The model includes four energy levels and among them three energy levels join in lasing. A simulation is conducted by MATLAB according to the rate equation model we obtain. The simulation results of PI characteristic, gain characteristic and intensity modulation response are reasonable. Also, the relations between the left facet reflectivity of laser cavity and threshold current as well as modulation bandwidth are studied. It is indicated that the left facet reflectivity increasing can result in reduced threshold current and improved mo6ulation bandwidth, which is in accordance with experimental results. The internal mechanism of QD lasers is fully described with the rate equation model, which is helpful for QD lasers research.展开更多
A fundamental property of solid materials is their stress state. Stress state of a solid or thin film material has profound effects on its thermodynamic stability and physical and chemical properties. The classical me...A fundamental property of solid materials is their stress state. Stress state of a solid or thin film material has profound effects on its thermodynamic stability and physical and chemical properties. The classical mechanical stress （σ^M） originates from lat- tice strain （e）, following Hooke＇s law： σ^M=Cε, where C is elastic constant matrix. Recently, a new concept of quantum electronic stress （o-QE） is introduced to elucidate the extrinsic electronic effects on the stress state of solids and thin films, which follows a quantum analog of classical Hooke＇s law： ~QE=E（An）, where E is the deformation potential of electronic states and An is the variation of electron density. Here, we present mathematical derivation of both the classical and quantum Hooke＇s law from density functional theory. We further discuss the physical origin of quantum electronic stress, arising purely from electronic excitation and perturbation in the absence of lattice strain （g=0）, and its relation to the degeneracy pressure of electrons in solid and their interaction with the lattice.展开更多
基金ACKNOWLEDGMENTS This work was supported by the Open Project Program of Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, Hunan University of Science and Technology, China （No.E21104）, the National Natural Science Foundation of China （No.21201062 and No.21172066）, and the International Cooperation Project （No.2013DFG60060）.
文摘Quantum mechanics and molecular dynamics are used to simulate guanidinium ionic liquids. Results show that the stronger interaction exists between guanidine cation and chlorine anion with interaction energy about 109.216 kcal/mol. There are two types of spatial distribution for the title system： middle and top. Middle mode is a more stable conformation according to energy and geometric distribution. It is also verified by radial distribution function. The continuous increase of carbon dioxide （CO2） does not affect the structure of ionic liquids, but CO2 molecules are always captured by the cavity of ionic liquids.
文摘AIGaN/GaN HEMTs are investigated by numerical simulation from the self-consistent solution of Schr6dinger-Poisson-hydrodynamic （HD） systems. The influences of polarization charge and quantum effects are considered in this model. Then the two-dimensional conduction band and electron distribution, electron temperature characteristics, Id versus Vd and Id versus Vg, transfer characteristics and transconductance curves are obtained. Corresponding analysis and discussion based on the simulation results are subsequently given.
文摘The system ＂substrate--graphene island on its surface＂ was modeled with using semi-empirical quantum chemistry methods for various substrates. Such system imitates the graphene nucleation and growth when using CVD （chemical vapor deposition） technique. Herewith the carbon atoms can enter the island from both the substrate and the bulk of the CVD reactor. The authors show that for a wide island size range the carbon nanowalls placed perpendicularly as to the substrate is the most favorable configuration. But a transfer to this configuration is only possible providing two conditions are realized： the CVD technique is stimulated by plasma, when a strong electrical field exists near the substrate surface and preliminary decomposition of carbon carrier is realized in the bulk of the CVD-reactor.
基金the National Natural Science Foundation of China (21290194)
文摘This contribution provides a summary of proposed theoretical and computational studies on excited state dynamics in molecular aggregates, as an important part of the National Natural Science Foundation (NNSF) Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". This study will focus on developments of novel methods to simulate excited state dynamics of molecular aggregates, with the aim of understanding several important chemical physics processes, and providing a solid foundation for predicting the opto-electronic properties of organic functional materials and devices. The contents of this study include: (1) The quantum chemical methods for electronic excited state and electronic couplings targeted for dynamics in molecular aggregates; (2) Methods to construct effective Hamiltonian models, and to solve their dynamics using system-bath approaches; (3) Non-adiabatic mixed quantum-classic methods targeted for molecular aggregates; (4) Theoretical studies of charge and energy transfer, and related spectroscopic phenomena in molecular aggregates.
文摘Based on the analysis of carrier dynamics in quantum dots （QDs）, the numerical model of InAs/GaAs QD laser is developed by means of complete rate equations. The model includes four energy levels and among them three energy levels join in lasing. A simulation is conducted by MATLAB according to the rate equation model we obtain. The simulation results of PI characteristic, gain characteristic and intensity modulation response are reasonable. Also, the relations between the left facet reflectivity of laser cavity and threshold current as well as modulation bandwidth are studied. It is indicated that the left facet reflectivity increasing can result in reduced threshold current and improved mo6ulation bandwidth, which is in accordance with experimental results. The internal mechanism of QD lasers is fully described with the rate equation model, which is helpful for QD lasers research.
基金supported by the DOE-BES program(Grant No.DE-04ER46148)NSF-MRSEC(Grant No.DMR-1121252)
文摘A fundamental property of solid materials is their stress state. Stress state of a solid or thin film material has profound effects on its thermodynamic stability and physical and chemical properties. The classical mechanical stress （σ^M） originates from lat- tice strain （e）, following Hooke＇s law： σ^M=Cε, where C is elastic constant matrix. Recently, a new concept of quantum electronic stress （o-QE） is introduced to elucidate the extrinsic electronic effects on the stress state of solids and thin films, which follows a quantum analog of classical Hooke＇s law： ~QE=E（An）, where E is the deformation potential of electronic states and An is the variation of electron density. Here, we present mathematical derivation of both the classical and quantum Hooke＇s law from density functional theory. We further discuss the physical origin of quantum electronic stress, arising purely from electronic excitation and perturbation in the absence of lattice strain （g=0）, and its relation to the degeneracy pressure of electrons in solid and their interaction with the lattice.
