对含有动力学抑制剂的水合物体系中的氢键,应用量子化学M P 2从头计算方法在6-31G(d)的基组水平上进行几何优化,计算了水分子之间和抑制剂与水分子之间形成的氢键键长、电子密度和相互作用能,从量子化学角度探讨了水合物动力学抑制剂的...对含有动力学抑制剂的水合物体系中的氢键,应用量子化学M P 2从头计算方法在6-31G(d)的基组水平上进行几何优化,计算了水分子之间和抑制剂与水分子之间形成的氢键键长、电子密度和相互作用能,从量子化学角度探讨了水合物动力学抑制剂的作用机理.计算结果表明动力学抑制剂与水分子形成的氢键明显强于水分子之间形成的氢键,抑制剂通过与水分子形成氢键阻止了水合物进一步生成.展开更多
基于密度泛函理论(DFT)设计了一种新型的由4个咔唑组成的类芴风车格(GZP)的有机半导体材料,研究了其结构特点及热力学和电子性质.结果表明,GZP分为船式和椅式2种构象,且船式构象GZP1(0 k J/mol)比椅式构象GZP2(122.88 k J/mol)稳定;GZP...基于密度泛函理论(DFT)设计了一种新型的由4个咔唑组成的类芴风车格(GZP)的有机半导体材料,研究了其结构特点及热力学和电子性质.结果表明,GZP分为船式和椅式2种构象,且船式构象GZP1(0 k J/mol)比椅式构象GZP2(122.88 k J/mol)稳定;GZP1构象的内孔径为0.298 nm,外孔径为1.079 nm;GZP1的内重组能非常低,空穴和电子重组能分别为0.089和0.106 e V,可作为潜在的电荷传输材料.展开更多
In order to understand the transport of fast electrons within solid density targets driven by an optical high power laser,we have numerically investigated the dynamics and structure of strong self-generated magnetic f...In order to understand the transport of fast electrons within solid density targets driven by an optical high power laser,we have numerically investigated the dynamics and structure of strong self-generated magnetic fields in such experiments.Here we present a systematic study of the bulk magnetic field generation due to the ponderomotive current,Weibel-like instability and resistivity gradient between two solid layers.Using particle-in-cell simulations,we observe the effect of varying the laser and target parameters,including laser intensity,focal size,incident angle,preplasma scale length,target thickness and material and experimental geometry.The simulation results suggest that the strongest magnetic field is generated with laser incident angles and preplasma scale lengths that maximize laser absorption efficiency.The recent commissioning of experimental platforms equipped with both optical high power laser and X-ray free electron laser(XFEL),such as European XFEL-HED,LCLS-MEC and SACLA beamlines,provides unprecedented opportunities to probe the self-generated bulk magnetic field by X-ray polarimetry via Faraday rotation with simultaneous high spatial and temporal resolution.We expect that this systematic numerical investigation will pave the way to design and optimize near future experimental setups to probe the magnetic fields in such experimental platforms.展开更多
We present three possible design options of laser plasma acceleration (LPA) for reaching a 100-GeV level energy by means of a multi-petawatt laser such as the 3.5-k J, 500-fs PETawatt Aquitane Laser (PETAL) at Fre...We present three possible design options of laser plasma acceleration (LPA) for reaching a 100-GeV level energy by means of a multi-petawatt laser such as the 3.5-k J, 500-fs PETawatt Aquitane Laser (PETAL) at French Alternative Energies and Atomic Energy Commission (CEA). Based on scaling of laser wakefield acceleration in the quasi-linear regime with the normalized vector potential a0 = 1.4(1.6), acceleration to 100 (130) GeV requires a 30-m-long plasma waveguide operated at the plasma density ne ≈ 7 ×10^15 c^m-3 with a channel depth An/ne = 20%, while a nonlinear laser wakefield accelerator in the bubble regime with a0 〉/ 2 can reach 100 GeV approximately in a 36/a0-m-long plasma through self-guiding. The third option is a hybrid concept that employs a ponderomotive channel created by a long leading pulse for guiding a short trailing driving laser pulse. The detail parameters for three options are evaluated, optimizing the operating plasma density at which a given energy gain is obtained over the dephasing length and the matched conditions for propagation of relativistic laser pulses in plasma channels, including the self-guiding. For the production of high-quality beams with 1%-level energy spread and a llr-mm-mrad- level transverse normalized emittance at 100-MeV energy, a simple scheme based on the ionization-induced injection mechanism may be conceived. We investigate electron beam dynamics and effects of synchrotron radiation due to betatron motion by solving the beam dynamics equations on energy and beam radius numerically. For the bubble regime case with a0 = 4, radiative energy loss becomes 10% at the maximum energy of 90 GeV.展开更多
文摘对含有动力学抑制剂的水合物体系中的氢键,应用量子化学M P 2从头计算方法在6-31G(d)的基组水平上进行几何优化,计算了水分子之间和抑制剂与水分子之间形成的氢键键长、电子密度和相互作用能,从量子化学角度探讨了水合物动力学抑制剂的作用机理.计算结果表明动力学抑制剂与水分子形成的氢键明显强于水分子之间形成的氢键,抑制剂通过与水分子形成氢键阻止了水合物进一步生成.
文摘基于密度泛函理论(DFT)设计了一种新型的由4个咔唑组成的类芴风车格(GZP)的有机半导体材料,研究了其结构特点及热力学和电子性质.结果表明,GZP分为船式和椅式2种构象,且船式构象GZP1(0 k J/mol)比椅式构象GZP2(122.88 k J/mol)稳定;GZP1构象的内孔径为0.298 nm,外孔径为1.079 nm;GZP1的内重组能非常低,空穴和电子重组能分别为0.089和0.106 e V,可作为潜在的电荷传输材料.
文摘In order to understand the transport of fast electrons within solid density targets driven by an optical high power laser,we have numerically investigated the dynamics and structure of strong self-generated magnetic fields in such experiments.Here we present a systematic study of the bulk magnetic field generation due to the ponderomotive current,Weibel-like instability and resistivity gradient between two solid layers.Using particle-in-cell simulations,we observe the effect of varying the laser and target parameters,including laser intensity,focal size,incident angle,preplasma scale length,target thickness and material and experimental geometry.The simulation results suggest that the strongest magnetic field is generated with laser incident angles and preplasma scale lengths that maximize laser absorption efficiency.The recent commissioning of experimental platforms equipped with both optical high power laser and X-ray free electron laser(XFEL),such as European XFEL-HED,LCLS-MEC and SACLA beamlines,provides unprecedented opportunities to probe the self-generated bulk magnetic field by X-ray polarimetry via Faraday rotation with simultaneous high spatial and temporal resolution.We expect that this systematic numerical investigation will pave the way to design and optimize near future experimental setups to probe the magnetic fields in such experimental platforms.
基金supported by the National Natural Science Foundation of China(Nos.10834008,10974214,60921004,and 51175324)the National"973"Program of China(Nos.2011CB808104,2011CB808100,and 2010CB923203)supported by Chinese Academy of Sciences Visiting Professorship for Senior International Scientists(No.2010T2G02)
文摘We present three possible design options of laser plasma acceleration (LPA) for reaching a 100-GeV level energy by means of a multi-petawatt laser such as the 3.5-k J, 500-fs PETawatt Aquitane Laser (PETAL) at French Alternative Energies and Atomic Energy Commission (CEA). Based on scaling of laser wakefield acceleration in the quasi-linear regime with the normalized vector potential a0 = 1.4(1.6), acceleration to 100 (130) GeV requires a 30-m-long plasma waveguide operated at the plasma density ne ≈ 7 ×10^15 c^m-3 with a channel depth An/ne = 20%, while a nonlinear laser wakefield accelerator in the bubble regime with a0 〉/ 2 can reach 100 GeV approximately in a 36/a0-m-long plasma through self-guiding. The third option is a hybrid concept that employs a ponderomotive channel created by a long leading pulse for guiding a short trailing driving laser pulse. The detail parameters for three options are evaluated, optimizing the operating plasma density at which a given energy gain is obtained over the dephasing length and the matched conditions for propagation of relativistic laser pulses in plasma channels, including the self-guiding. For the production of high-quality beams with 1%-level energy spread and a llr-mm-mrad- level transverse normalized emittance at 100-MeV energy, a simple scheme based on the ionization-induced injection mechanism may be conceived. We investigate electron beam dynamics and effects of synchrotron radiation due to betatron motion by solving the beam dynamics equations on energy and beam radius numerically. For the bubble regime case with a0 = 4, radiative energy loss becomes 10% at the maximum energy of 90 GeV.