Bilayer-mediated assembly of cationic nanoparticles adsorbed to lipid bilayers: Insights from molecular simulations

Understanding interactions between functionalized gold nanoparticles (NPs) and lipid bilayers is essential for biomedical applications. Experiments have shown that NPs that are stable in solution can assemble into clusters when adsorbed to a lipid bilayer, suggesting that bilayer-mediated interactions facilitate assembly. In this work, we use coarse-grained molecular dynamics simulations to study bilayer-mediated interactions between NPs adsorbed to single- and multicomponent lipid bilayers. We perform unbiased simulations and umbrella sampling calculations using an implicit solvent force field to determine the thermodynamic contributions to assembly. We show that bilayer-mediated interactions drive the assembly of NPs into linear aggregates on liquid-disordered bilayers, which we attribute to a reduction in bilayer curvature. Similar bilayer-mediated interactions induce the alignment of NP clusters with phase boundaries in phase-separated bilayers. Together, these simulation results provide new physical insight into the balance of forces that dictate the assembly of charged NPs at multicomponent lipid bilayer interfaces.     

基于最小维修的石化安全设备区间截尾寿命数据分析

在石化安全关键设备寿命截尾数据的可靠性评估过程中，为避免传统可靠性评估方法未考虑维修对故障间隔时间的影响，以及中值填充法误差较大的缺点，本文提出了一种逆变换区间截尾数据填充方法。首先，在可修系统基于最小维修的假设下，通过非齐次泊松过程描述系统的故障趋势，利用逆变换填充得到监测区间的缺失数据；随后根据蒙特卡罗期望最大化算法，获得填充数据的参数估计值。通过蜡油加氢装置紧急泄压阀的案例分析，该算法能够很好地融合已有数据，得到的形状参数估计值偏差与中值填充法相比缩小4%以上，从而验证了该算法的有效性；这有助于安全关键设备的定量化完整性管理，保障石化装置平稳运行。     

Modified embedded-atom method interatomic potential for the Mg–Zn–Ca ternary system

Mg–Zn–Ca alloys are representative Mg alloys with high formability at room temperature. Their high formability is thought to be related to slip, twinning, and recrystallization of the alloys, but the detailed mechanisms have not yet been clarified. To enable atomistic simulations for investigating those behaviors, an interatomic potential for the Mg–Zn–Ca ternary system was developed. The development was based on the second nearest-neighbor modified embedded-atom method formalism, combining previously developed Mg–Zn and Mg–Ca potentials with the newly developed Zn–Ca binary potential. The Zn–Ca and Mg–Zn–Ca potentials reproduce structural, elastic, and thermodynamic properties of compounds and solution phases of relevant alloy systems in reasonable agreement with experimental data, first-principles and CALPHAD calculations. The applicability of the developed potentials is demonstrated through calculations of the effects of Zn and Ca solutes on the generalized stacking fault energy for various slip systems, segregation energy on twin boundaries, and volumetric misfit strain.     

傅立叶级数模拟计算与仿真的实现

根据积分的近似计算模型，结合计算机语言建模与程序编写的方法，用计算机程序模拟计算周期信号的傅立叶级数，并应用Matlab实现仿真。这种模拟计算与仿真使得复杂的数学计算问题可视化、简单化。     

缓冲区分析在河流沉积相正演研究中的应用

研究区域的沉积相图，是沉积相研究的重要成果。实际工作中，沉积相图的绘制是在综合分析各种地质参数的基础上产生的。应用GIS分析中的缓冲区原理，对影响沉积相的各种参数进行分析研究，并在Microsoft Visual Stdio.NET编程环境中完成缓冲区算法。最后，根据某油田各种实际地质参数数据，应用该方法实现了河道沉积相形成的快速正演模拟，取得了很好效果。     

PDC钻头水力结构优化设计研究

在PDC钻头工作过程中，钻井液对钻头体表面的冲洗、冷却和润滑是保证钻头正常工作的一个非常重要的条件。对PDC钻头而言，水力结构（主要是中心水眼和冠部水道）设计的重要性尤其突出。以前,对钻头水力系统研究只能通过实验的方法进行,研究周期长、成本高、结构调整不方便，而数值模拟的方法在几年前还不成熟，甚至静态的复杂结构流场问题基本无法解决。为此，在提出PDC钻头水力结构优化设计原则的基础上，对PDC钻头的三维流场进行了数值模拟。模拟中考虑了钻头的喷嘴布置位置、直径、数量以及切削齿对流场的影响。计算结果表明，原设计在喷嘴布置位置和喷射角度上存在不足，以此为基础进行了水力结构的优化设计。文中的研究成果成功地应用在新型钻头水力结构的设计中，研究方法为PDC钻头水力结构优化分析奠定了理论基础。     

Robust nonlinear feedback–feedforward control of a coupled kinetic Monte Carlo–finite difference simulation

Robust nonlinear feedforward–feedback controllers are designed for a multiscale system that dynamically couples kinetic Monte Carlo (KMC) and finite difference (FD) simulation codes. The coupled codes simulate the copper electrodeposition process for manufacturing on-chip copper interconnects in electronic devices. The control objective is to regulate the current density subject to the condition that the steady-state fluctuation of the overpotential remains bounded within ±0.01 V. The controller designs incorporate a low-order stochastic model that captures the input–output behavior of the coupled KMC–FD code. The controllers achieve the objectives and the closed-loop responses implemented on the low-order model and the coupled KMC–FD code match well within stochastic variations. The nonlinear feedforward control reduces the rise time of the controller response while the feedback control ensures robustness in the presence of model uncertainty.     

三相交流电动机启动过程参数数值模拟

提出一种进行模拟计算电动机启动过程中各参数的新方法。利用电机运行理论,结合物体定轴转动定律,推导出电机运行参数随时间变化的函数关系式。将计算公式离散化后,对电机启动过程运行规律进行求解。实例计算了一种型号潜油三相电动机启动时电动机定子电流、转子电流、激磁电流、扭转力矩、转速参数及效率参数等随时间或转差率的变化规律,其变化曲线与试验结果基本一致,说明提出的计算方法是有效、正确、适用的。     

2.5GHz低相位噪声CMOS LC VCO的设计

用0 .35μm、一层多晶、四层金属、3.3V的标准全数字CMOS工艺设计了一个全集成的2 .5 GHz L C VCO,电路采用全差分互补负跨导结构以降低电路功耗和减少器件1/ f噪声的影响.为了减少高频噪声的影响,采用了在片L C滤波技术.可变电容采用增强型MOS可变电容,取得了2 3%的频率调节范围.采用单个16边形的对称片上螺旋电感,并在电感下加接地屏蔽层,从而减少芯片面积,优化Q值.取得了在离中心频率1MHz处- 118d Bc/ Hz的相位噪声性能.电源电压为3.3V时的功耗为4 m A.     

串行16位DAC转换芯片在流量手操器中的应用

本文介绍串行16位D／A转换芯片MAX541及其与AT89C52单片机的接口电路、相应的转换子程序，并给出其在过程流量手操器中的应用。