电场对金属串配合物M3(dpa)4Cl2 (M=Co,Rh, Ir; dpa=dipyridylamide)结构的影响

应用密度泛函理论PBE0 方法研究具有分子导线潜在应用的金属串配合物M₃(dpa)₄Cl₂ (1: M=Co, 2: M=Rh, 3: M=Ir; dpa=dipyridylamide)在电场作用下的几何和电子结构. 结果表明: 配合物基态均是二重态. 1和2的M₃⁶⁺金属链形成三中心三电子σ键, 3 中M₃⁶⁺形成三中心四电子σ键且存在弱的δ键. 随金属原子周期数增大其M―M键增强、LUMO与HOMO能隙减小、金属原子的反铁磁耦合减弱以至消失且自旋密度向配体的离域增强. 在Cl4→Cl5 电场作用下, 低电势端的M3－Cl5 键缩短, 高电势端的M2―Cl4 键增长, M―M平均键长略为缩短, M―M键增强, 有利于分子线的电子传递; 分子能量降低, 偶极矩线性增大. 低电势端Cl5的负电荷向高电势端Cl4 转移, 且3 中金属原子的正电荷由高电势端向低电势端的转移较明显, 自旋电子由低电势端向高电势端金属原子移动, 但桥联配体dpa^-与M和Cl 所在的分子轴间没有电荷转移. 电场使LUMO与HOMO能隙减小, 有利于分子的电子输运. 随金属原子周期数增大, 电场作用下M―M平均键长变化减小, LUMO、HOMO的能级交错现象减少.     

Multiphase Flow Regime Characterization and Liquid Flow Measurement Using Low-Field Magnetic Resonance Imaging

Multiphase flow metering with operationally robust, low-cost real-time systems that provide accuracy across a broad range of produced volumes and fluid properties, is a requirement across a range of process industries, particularly those concerning petroleum. Especially the wide variety of multiphase flow profiles that can be encountered in the field provides challenges in terms of metering accuracy. Recently, low-field magnetic resonance (MR) measurement technology has been introduced as a feasible solution for the petroleum industry. In this work, we study two phase air-water horizontal flows using MR technology. We show that low-field MR technology applied to multiphase flow has the capability to measure the instantaneous liquid holdup and liquid flow velocity using a constant gradient low flip angle CPMG (LFA-CPMG) pulse sequence. LFA-CPMG allows representative sampling of the correlations between liquid holdup and liquid flow velocity, which allows multiphase flow profiles to be characterized. Flow measurements based on this method allow liquid flow rate determination with an accuracy that is independent of the multiphase flow profile observed in horizontal pipe flow for a wide dynamic range in terms of the average gas and liquid flow rates.     

Simulating ion channel activation mechanisms using swarms of trajectories

Atomic-level studies of protein activity represent a significant challenge as a result of the complexity of conformational changes occurring on wide-ranging timescales, often greatly exceeding that of even the longest simulations. A prime example is the elucidation of protein allosteric mechanisms, where localized perturbations transmit throughout a large macromolecule to generate a response signal. For example, the conversion of chemical to electrical signals during synaptic neurotransmission in the brain is achieved by specialized membrane proteins called pentameric ligand-gated ion channels. Here, the binding of a neurotransmitter results in a global conformational change to open an ion-conducting pore across the nerve cell membrane. X-ray crystallography has produced static structures of the open and closed states of the proton-gated GLIC pentameric ligand-gated ion channel protein, allowing for atomistic simulations that can uncover changes related to activation. We discuss a range of enhanced sampling approaches that could be used to explore activation mechanisms. In particular, we describe recent application of an atomistic string method, based on Roux's “swarms of trajectories” approach, to elucidate the sequence and interdependence of conformational changes during activation. We illustrate how this can be combined with transition analysis and Brownian dynamics to extract thermodynamic and kinetic information, leading to understanding of what controls ion channel function. © 2019 Wiley Periodicals, Inc.     

金属串配合物[MoMoCo(npo)4(NCS)2]的配位结构及其与电场的关系

应用密度泛函理论B3LYP方法研究了具有分子导线潜在应用的金属串配合物[MoMoCo(npo)4(NCS)2](npo=1,8-萘基-2-酮)的配位结构及其受电场作用的影响。配位方式记为(n,m),其中n、m分别表示4个赤道配体npo^-的O与Co和Mo配位的个数:n=0,1,2,3,4;m=4,3,2,1,0。结果表明:(1)零电场下,基态能量高低为(0,4)>(4,0)>(3,1)≈(1,3)>(2,2),5种配位方式均可稳定存在且互为竞争态。Z方向偶极矩μ(Z)值大小为(0,4)(+)>(1,3)(+)>(2,2)(-)>(3,1)(-)>(4,0)(-)(+、-表示μ(Z)值的正负,与Z方向相同即为正,相反即为负),4个npo^-趋向越一致能量越高极性越大。(2)Mo-Mo具有四重键,键长随μ(Z)值减小而减小,而Mo-Co键长则相反。随μ(Z)值减小前线轨道中πNCS(1)轨道能降低,π'NCS(2)轨道能升高。(3)Z方向电场作用下,除(0,4)外所有配位方式的Mo1-N8键显著增长,结构不稳定。(4)电场作用下前线轨道能级交错,μ(Z)为正值的(0,4)、(1,3)的能隙E_LUMO-HOMO在-Z方向电场中降低更显著,μ(Z)为负值的(2,2)、(3,1)和(4,0)的能隙在Z方向电场中降低更显著。分子极性越大,随电场强度增强能隙降低越显著,分子导电性可能越好。(0,4)、(3,1)和(4,0)可能具有整流效应,但(3,1)和(4,0)的稳定性较低。     

Note about Hamiltonian dynamics of string in non-relativistic D3-brane background

This paper is devoted to the study of the Hamiltonian dynamics of string in non-relativistic D3-brane background. We discuss different gauge fixing functions and construct corresponding gauge fixed Hamiltonians.     

高炉冲渣水余热回收的可行性研究

根据高炉冲渣水的余热特点,提出了一个采用分离式热管换热器的余热回收的方案。文中对余热回收方案中换热设备的结构特点进行了描述。     

Waterhammer modelling of viscoelastic pipes with a time-dependent Poisson's ratio

Poisson's ratio in viscoelastic materials is a function of time. However, recently developed waterhammer models of viscoelastic pipes consider it constant. This simplifying assumption avoids cumbersome calculations of double convolution integrals which appear if Poisson's ratio is time-dependent. The present research develops a mathematical model taking the time dependency of Poisson's ratio into account for linear viscoelastic pipes. Poisson's ratio is written in terms of relaxation function and bulk modulus which is assumed to be constant. The relaxation function is obtained from creep function given as the viscoelastic property data of pipe material. The results obtained from the present waterhammer model are compared with the experimental data for two different flow rates. The comparison reveals that with the application of the time-dependent Poisson's ratio and unsteady friction, the viscoelastic data of mechanical tests can directly be used for waterhammer analysis with less need for the calibration of the flow configuration. It was also shown that the creep curve calibrated based on the present model is closer to the actual creep curve than that calibrated based on previous models.     

LOM and HOM damping study in a superconducting deflecting cavity for ALS at LBNL

Superconducting deflecting cavities can be used in synchrotron light source to generate subpicosecond X-ray pulses while the impedance of the lower order modes (LOM) and higher order modes (HOM) in the cavity should be kept below an accepted level to avoid beam instability. These modes can be damped by adding waveguide on beam pipe. Detailed simulation of Q in CST Microwave Studio is introduced and experiment results on an aluminum model cavity with damping waveguide are reported to make a comparison.     

校园网络数据资源分层访问策略

分析了校园ＭＩＳ及数据资源的特征,针对校园信息资源范围广、关联复杂的状况,提出了数据资源统一访问策略——分层访问．数据访问分为七层,各层完成数据访问独立性的特定功能,使不同的访问软件能透明访问全部数据资源．为保证传统应用能基于网络计算访问统一数据资源,又提出了“数据访问管道”和数据库访问服务器的技术．文章分析了以应用服务器为基础的Ｎ－Ｔｉｅｒｓ计算的弊端,设计了“虚拟应用服务器”ＷＵＶ－ＡＰＰＳ,将数据访问对象构造成数据对象组件．     

Intranuclear-Cascade model calculation of photofission probabilities for actinide nuclei

We have calculated the fission probabilities for ²³⁷Np, ^{233, 235, 238}U, ²³²Th, and ^natPb following the absorption of photons with energies from 68 MeV to 3.77 GeV using the RELDIS Monte Carlo code. This code implements the cascade-evaporation-fission model of intermediate-energy photonuclear reactions. It includes multiparticle production in photoreactions on intranuclear nucleons, pre-equilibrium emission, and the statistical decay of excited residual nuclei via competition of evaporation, fission, and multifragmentation processes. The calculations show that in the GeV energy region the fission process is not solely responsible for the entire total photoabsorption cross-section, even for the actinides. The fission probabilities are 80-95% for ²³³U, ²³⁵U, and ²³⁷Np, 70-80% for ²³⁸U, and only 55-70% for ²³²Th. This is because certain residual nuclei that are created by deep photospallation at GeV photon energies have relatively low fission probabilities. The results of those model calculations are in reasonable agreement (at the 10% level) with recent experimental data on relative photofission cross-sections for ²³⁷Np and ^{233, 235, 238}U (but not for ²³²Th or ^natPb) from the Saskatchewan and Jefferson Laboratories over a very wide range in photon energy. Using our calculated fission probabilities plus the total photoabsorption cross-sections per nucleon, estimated from previous cross-section data for nuclei from C to Pb, we can infer absolute photofission cross-sections for the actinide nuclei and compare them with the SAL and JLab results. The resulting discrepancies, however, clearly demonstrate the need for direct measurement of the total photoabsorption cross-sections for the heavy actinides.