Sequence-Dependent Nanofiber Structures of Phenylalanine and Isoleucine Tripeptides

The molecular design of short peptides to achieve a tailor-made functional architecture has attracted attention during the past decade but remains challenging as a result of insufficient understanding of the relationship between peptide sequence and assembled supramolecular structures. We report a hybrid-resolution model to computationally explore the sequence–structure relationship of self-assembly for tripeptides containing only phenylalanine and isoleucine. We found that all these tripeptides have a tendency to assemble into nanofibers composed of laterally associated filaments. Molecular arrangements within the assemblies are diverse and vary depending on the sequences. This structural diversity originates from (1) distinct conformations of peptide building blocks that lead to different surface geometries of the filaments and (2) unique sidechain arrangements at the filament interfaces for each sequence. Many conformations are available for tripeptides in solution, but only an extended β-strand and another resembling a right-handed turn are observed in assemblies. It was found that the sequence dependence of these conformations and the packing of resulting filaments are determined by multiple competing noncovalent forces, with hydrophobic interactions involving Phe being particularly important. The sequence pattern for each type of assembly conformation and packing has been identified. These results highlight the importance of the interplay between conformation, molecular packing, and sequences for determining detailed nanostructures of peptides and provide a detailed insight to support a more precise design of peptide-based nanomaterials.     

Convergence analysis of the alternating RGLS algorithm for the identification of the reduced complexity Volterra model

In this paper we provide a convergence analysis of the alternating RGLS (Recursive Generalized Least Square) algorithm used for the identification of the reduced complexity Volterra model describing stochastic non-linear systems. The reduced Volterra model used is the 3rd order SVD-PARAFC-Volterra model provided using the Singular Value Decomposition (SVD) and the Parallel Factor (PARAFAC) tensor decomposition of the quadratic and the cubic kernels respectively of the classical Volterra model. The Alternating RGLS (ARGLS) algorithm consists on the execution of the classical RGLS algorithm in alternating way. The ARGLS convergence was proved using the Ordinary Differential Equation (ODE) method. It is noted that the algorithm convergence canno׳t be ensured when the disturbance acting on the system to be identified has specific features. The ARGLS algorithm is tested in simulations on a numerical example by satisfying the determined convergence conditions. To raise the elegies of the proposed algorithm, we proceed to its comparison with the classical Alternating Recursive Least Squares (ARLS) presented in the literature. The comparison has been built on a non-linear satellite channel and a benchmark system CSTR (Continuous Stirred Tank Reactor). Moreover the efficiency of the proposed identification approach is proved on an experimental Communicating Two Tank system (CTTS).     

The PAR(p) Interconfigurations model used by the Brazilian Electric Sector

This study discusses the characteristics of the Periodic Autoregressive model, PAR(p), which is used to generate synthetic series of inflow energies that serve as entries for computer platforms that implement the planning and expansion of the operations of the BES – the Brazilian Electric Sector (SEB – Sistema Elétrico Brasileiro). The methodology for the design of a generating plant is presented in addition to the fundamentals of the “PAR(p) Interconfigurations” Model, which is referred to as the Inflow Energy Generation Model (IEGM) in this study. The major contribution of this study is to provide the first scientific discussion of the representation of multiple configurations using the PAR(p) model. For this purpose, several topics related to the time series are discussed, such as the definition of the model order, the matter of stationarity and the need to address possible outliers. Finally, a case study is presented, wherein the results of the estimation and generation of the described model’s scenarios are demonstrated.     

制导炸弹半实物仿真系统误差对仿真结果的影响

在制导炸弹半实物仿真试验中经常发现,同一发制导炸弹多次仿真的俯仰角差别较大,同一批次制导炸弹投弹试验的遥测俯仰角与仿真俯仰角差别也较大,但是俯仰角的收敛趋势均一致,实测脱靶量与仿真脱靶量都合格,且具有一致性。为了分析出现上述现象的原因,基于协方差分析描述函数法(CADFT),建立了制导炸弹半实物仿真系统的误差传播理论,计算了仿真姿态角和姿态角速度的误差。分析了仿真姿态角和姿态角速度的误差对仿真结果的影响。结果表明,在仿真系统各种误差中,气动力和气动力矩误差是主要误差,是引起仿真俯仰角差别的重要原因; 姿态角的动态验模方法不适用于制导炸弹仿真模型,而脱靶量的静态验模方法适用于制导炸弹仿真模型。     

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.     

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。     

储层泥浆侵入深度预测方法研究

泥浆侵入半径的确定尚缺乏严格的验证标准.以油水两相渗流理论和离子扩散方程为基础,结合储集层特点,研究了不同储层参数下泥浆滤液对地层的侵入特性.数值模拟侵入时间选取10 d和20 d.数值模拟结果表明,侵入半径在渗透率不变的情况下随孔隙度的增大而减小,在孔隙度不变的情况下随渗透率的增大而增大;当渗透率和孔隙度都发生变化时,泥浆侵入半径一般随孔隙度的增加呈幂函数增加.依据这种关系对测井资料约束处理,得到的泥浆侵入半径较客观地反映了地层的真实情况.