Electrokinetics: insights from simulation on the microscopic scale

Electrokinetic effects, i.e. the coupled hydrodynamic and electric phenomena which occur near charged interfaces, constitute a challenge to theorists due to the variety of length and time scales involved. We discuss recent advances in the modelling of these phenomena, emphasising the interplay between the molecular specificity and the collective induced flows that emerge. We discuss the complementary simulation methodologies that have been developed either to focus on the molecular aspects of electrokinetics or on their effective properties on larger scales, as well as the proposed hybrid schemes that can incorporate both aspects. We highlight the insights that molecular studies have brought on the nature of interfacial charges and their implications for kinetic phenomena in confined fluids and also discuss advances in a number of relevant contexts.     

Irradiation-induced void evolution in iron:A phase-field approach with atomistic derived parameters

A series of material parameters are derived from atomistic simulations and implemented into a phase field(PF) model to simulate void evolution in body-centered cubic(bcc) iron subjected to different irradiation doses at different temperatures.The simulation results show good agreement with experimental observations — the porosity as a function of temperature varies in a bell-shaped manner and the void density monotonically decreases with increasing temperatures; both porosity and void density increase with increasing irradiation dose at the same temperature. Analysis reveals that the evolution of void number and size is determined by the interplay among the production, diffusion and recombination of vacancy and interstitial.     

A boundary condition capturing immersed interface method for 3D rigid objects in a flow

To simulate the flow around an object, we can replace the object with the fluid enclosed by a singular force. We can then simulate the flow on a fixed domain with a fluid–fluid interface supporting the singular force. In this paper, we present a boundary condition capturing approach to determine the singular force for a 3D rigid object. We apply a discontinuous body force to enforce the rigid motion of the fluid replacing the object and compute the singular force based on the kinematics of the object. Due to the singular force and the body force, the flow is not smooth across the interface. We solve the flow using the immersed interface method. Our boundary condition capturing immersed interface method is very efficient and stable, and its accuracy based on the infinity norm is near second order for the velocity and above first order for the pressure.     

Enhanced interface properties of diamond MOSFETs with Al_2O_3 gate dielectric deposited via ALD at a high temperature

The interface state of hydrogen-terminated(C–H) diamond metal–oxide–semiconductor field-effect transistor(MOSFET) is critical for device performance. In this paper, we investigate the fixed charges and interface trap states in C–H diamond MOSFETs by using different gate dielectric processes. The devices use Al_2O_3 as gate dielectrics that are deposited via atomic layer deposition(ALD) at 80℃ and 300℃, respectively, and their C–V and I–V characteristics are comparatively investigated. Mott–Schottky plots(1/C~2–VG) suggest that positive and negative fixed charges with low density of about 1011 cm~(-2) are located in the 80-℃-and 300-℃ deposition Al_2O_3 films, respectively. The analyses of direct current(DC)/pulsed I–V and frequency-dependent conductance show that the shallow interface traps(0.46 e V–0.52 e V and0.53 e V–0.56 e V above the valence band of diamond for the 80-℃ and 300-℃ deposition conditions, respectively) with distinct density(7.8 × 10~(13) e V~(-1)·cm~(-2)–8.5 × 10~(13) e V-1·cm~(-2) and 2.2 × 1013 e V~(-1)·cm~(-2)–5.1 × 10~(13) e V~(-1)·cm~(-2) for the80-℃-and 300-℃-deposition conditions, respectively) are present at the Al_2O_3/C–H diamond interface. Dynamic pulsed I–V and capacitance dispersion results indicate that the ALD Al_2O_3 technique with 300-℃ deposition temperature has higher stability for C–H diamond MOSFETs.     

Atomistic simulation of dynamical and defect properties of multiferroic hexagonal YMnO_3

Atomistic simulation has been performed to investigate the dynamical and defect properties of multiferroic hexagonal YMnO3 with newly developed interaction potentials. Dynamical calculation reveals that phonon vibrations of hexagonal YMnO3 are quite different from those of orthorhombic YMnO3. Defect calculation finds that O Frenkel is the most probable intrinsic disorder, and Mn antisite defect is favorable to exist, especially for Mn ions entering the Y2 sites. It is also found that holes prefer to localiz...     

A simple atomistic model for the simulation of the gel phase of lipid bilayers

In this paper we present the results of a large-scale numerical investigation of structural properties of a model of cell membrane, simulated as a bilayer of flexible molecules in vacuum. The study was performed by carrying out extensive Molecular Dynamics simulations, in the (NVE) micro-canonical ensemble, of two systems of different sizes ( 2×32 and 2×256 molecules), over a fairly large set of temperatures and densities, using parallel platforms and more standard serial computers. Depending on the dimension of the system, the dynamics was followed for physical times that go from few hundred picoseconds for the largest system to 5-10 nanoseconds for the smallest one. We find that the bilayer remains stable even in the absence of water and neglecting Coulomb interactions in the whole range of temperatures and densities we have investigated. The extension of the region of physical parameters that we have explored has allowed us to study significant points in the phase diagram of the bilayer and to expose marked structural changes as density and temperature are varied, which are interpreted as the system passing from a crystal to a gel phase. Received 6 July 2000 and Received in final form 28 December 2000     

三维FEL振荡器的数值模拟

在３８６微机上建立了三维ＦＥＬ单模，多模振荡器模拟程序，并用该程序进行了计算。发现：１．对单模，在足够多的振荡次数的条件下（ａ）非理想入射，发射度，能散度对激光饱和功率的影响程度在一定范围内不显著，而且随输出耦合系数的降低而变弱。在输出耦合为２％时，小程度的非理想入射的饱和功率反而超过正入射；（６）非理想入射对饱和情况下的激光品质的影响也不显著，并随输出耦合系数的降低而变弱。２．对多模，在高输出耦合的情况下，边带将受到抑制而不能增长。非理想入射、发射度都会减慢边带的增长。     

3D modeling of discrete impurity effects in silicon quantum dots: energy level spacing and scarring effects

We present simulation results obtained using a 3D coupled Schrödinger–Poisson equation solver. Of special interest in this work were the effects that discrete impurities have on the energy spectra in the dot and how these effects can be used to better explain conductance peaks observed in experimental measurements. We also explored the behavior of the energy level separations in the closed quantum dot system, observing indications of the onset of chaos.     

用于太赫兹源粒子模拟的有限电导率模块研制

针对THz频段微电真空器件波导壁面材料电导率及加工粗糙度引发损耗的模拟需求,研制了有限电导率模块,并将其添加进三维全电磁粒子模拟大规模并行程序NEPTUNE3D。介绍了有限电导率的时域有限差分显格式及时谐场近似解方法,针对上述方法的优缺点,提出了基于扩散方程隐格式的有限电导率模块算法,该算法具备无条件稳定、普适性好的优点。利用矩波导常见电磁波模传输损耗算例,测试了自编的有限电导率模块,测试结果与理论值及同类商业电磁软件计算结果进行了比对,验证了模块的可靠性。利用添加有限电导率的三维全电磁粒子模拟程序NEPTUNE3D,模拟了材料电导率以及表面粗糙度对0.22 THz折叠波导行波管性能的影响,模拟结果表明,材料电导率及表面粗糙度会显著降低器件输出功率和增益水平。综合色散关系、耦合阻抗、衰减常数等因素,给出了器件结构参数设计建议,并指出:通过增加电子束流、注入信号功率以及慢波结构周期数目等方式可一定程度上提高器件输出功率水平。     

Effect of grain boundary structures on the behavior of He defects in Ni: An atomistic study

We investigated the effect of grain boundary structures on the trapping strength of He_N(N is the number of helium atoms) defects in the grain boundaries of nickel. The results suggest that the binding energy of an interstitial helium atom to the grain boundary plane is the strongest among all sites around the plane. The He_N defect is much more stable in nickel bulk than in the grain boundary plane. Besides, the binding energy of an interstitial helium atom to a vacancy is stronger than that to a grain boundary plane. The binding strength between the grain boundary and the He _N defect increases with the defect size. Moreover, the binding strength of the He_N defect to the Σ3(12)[110] grain boundary becomes much weaker than that to other grain boundaries as the defect size increases.     

Prediction of defect structure in lithiated tin- and titanium-doped α-Fe2O3 using atomistic simulation

The defect structure of lithiated tin- and titanium-doped α-Fe₂O₃ has been assessed using interatomic potential calculations. Of the models considered for lithiation, a model in which Li⁺ occupies an interstitial site balanced by the reduction of Fe³⁺ to Fe²⁺ on an Fe³⁺ site was found to be more favourable than the substitution of Li⁺ on an Fe³⁺ octahedral site balanced by an O²⁻ vacancy. Insertion of lithium into the interstitial site between two adjacent M⁴⁺ ions was particularly favourable. The calculated lattice parameters decrease on lithiation as has been observed experimentally.     

束流预调制型同轴虚阴极振荡器的初步理论分析

利用求解格林函数的方法,对束流预调制型同轴虚阴极振荡器进行了初步理论分析。分析结果表明,相同参数入射电子束同轴虚阴极振荡器的束波转换效率正比于预调制深度的平方,提高预调制的深度可以很好地提高束波转换效率;任意的束波互作用区结构参数和入射束流分布参数,都会存在一个对应工作状态下最大束波转换效率的最佳预调制频率,合理选择预调制频率可以优化同轴虚阴极振荡器的微波输出。     

Exponential discretization of the Perfectly Matched Layer (PML) absorbing boundary condition simulation in FD-TD 3D

We present the discretized equations of the 12 PML (perfectly matched layer) in the three-dimensional case using the Cartesian geometry. These equations can be used in different fields where Maxwell equations need to be solved.     

Optoranger: A 3D pattern matching method for bin picking applications

This paper presents a new method, based on 3D vision, for the recognition of free-form objects in the presence of clutters and occlusions, ideal for robotic bin picking tasks. The method can be considered as a compromise between complexity and effectiveness. A 3D point cloud representing the scene is generated by a triangulation-based scanning system, where a fast camera acquires a blade projected by a laser source. Image segmentation is based on 2D images, and on the estimation of the distances between point pairs, to search for empty areas. Object recognition is performed using commercial software libraries integrated with custom-developed segmentation algorithms, and a database of model clouds created by means of the same scanning system.Experiments carried out to verify the performance of the method have been designed by randomly placing objects of different types in the Robot work area. The preliminary results demonstrate the excellent ability of the system to perform the bin picking procedure, and the reliability of the method proposed for automatic recognition of identity, position and orientation of the objects.     

复杂结构沿面闪络产生发展阶段模拟研究

以天光Ⅱ-A装置X-pinch负载腔为例,采用包含场致发射、二次电子倍增模型的三维模拟软件OPAL,对复杂结构中真空绝缘体沿面闪络的产生与发展阶段进行了模拟研究。模拟结果表明,阳极产生的二次电子在平行于绝缘体表面的电场分量的作用下从阴极座向大半径的运动,是导致沿面闪络的主要原因。并提出了阻断沿面闪络的方法及其原理。采用阻断沿面闪络的措施后,后续多次X-pinch负载腔放电实验证明,正常的回流电流增加了近20%,真空绝缘体上的沿面闪络得到了抑制。;     

A deterministic method study of the impact of the Pauli principle in double-gate MOSFETs

The Pauli principle is included in a multisubband deterministic solver for two-dimensional devices without approximations.The nonlinear Boltzmann equations are treated properly without compromising on accuracy,convergence,or CPU time.The simulation results indicate the significant impact of the Pauli principle on the transport properties of the quasi-2D electron gas,especially for the on state.     

用于太赫兹源粒子模拟的有限电导率模块研制

针对THz频段微电真空器件波导壁面材料电导率及加工粗糙度引发损耗的模拟需求,研制了有限电导率模块,并将其添加进三维全电磁粒子模拟大规模并行程序NEPTUNE3D。介绍了有限电导率的时域有限差分显格式及时谐场近似解方法,针对上述方法的优缺点,提出了基于扩散方程隐格式的有限电导率模块算法,该算法具备无条件稳定、普适性好的优点。利用矩波导常见电磁波模传输损耗算例,测试了自编的有限电导率模块,测试结果与理论值及同类商业电磁软件计算结果进行了比对,验证了模块的可靠性。利用添加有限电导率的三维全电磁粒子模拟程序NEPTUNE3D,模拟了材料电导率以及表面粗糙度对0.22 THz折叠波导行波管性能的影响,模拟结果表明,材料电导率及表面粗糙度会显著降低器件输出功率和增益水平。综合色散关系、耦合阻抗、衰减常数等因素,给出了器件结构参数设计建议,并指出：通过增加电子束流、注入信号功率以及慢波结构周期数目等方式可一定程度上提高器件输出功率水平。     

Effect of interface roughness on the carrier transport in germanium MOSFETs investigated by Monte Carlo method

Interface roughness strongly influences the performance of germanium metal--organic--semiconductor field effect transistors (MOSFETs). In this paper, a 2D full-band Monte Carlo simulator is used to study the impact of interface roughness scattering on electron and hole transport properties in long- and short- channel Ge MOSFETs inversion layers. The carrier effective mobility in the channel of Ge MOSFETs and the in non-equilibrium transport properties are investigated. Results show that both electron and hole mobility are strongly influenced by interface roughness scattering. The output curves for 50~nm channel-length double gate n and p Ge MOSFET show that the drive currents of n- and p-Ge MOSFETs have significant improvement compared with that of Si n- and p-MOSFETs with smooth interface between channel and gate dielectric. The $82\%$ and $96\%$ drive current enhancement are obtained for the n- and p-MOSFETs with the completely smooth interface. However, the enhancement decreases sharply with the increase of interface roughness. With the very rough interface, the drive currents of Ge MOSFETs are even less than that of Si MOSFETs. Moreover, the significant velocity overshoot also has been found in Ge MOSFETs.