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.     

《化学制药单元操控》工学结合课程的教学探索

《化学制药单元操控》是一门新开发的将情景教学、实验操作和仿真实训相结合的工学结合课程。其中,引入化工仿真教学这一新型的教学方式,即通过在非常逼真的操作环境中进行技能训练,使学生对实际生产装置有更加感性的了解和认识。本文对《化学制药单元操控》工学结合课程开发与实施应用过程进行分析和总结得到几点经验,同时分享对该门课程教学改革中的一些心得。     

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。     

基于强化学习的电力市场信息披露程度对市场成员交易行为影响研究

基于信息披露的主体框架，分析披露体系中具体的供需信息对于市场成员的引导作用。建立日前市场的双层竞价优化模型，采用强化学习的方法，通过市场中有无关键供求信息披露对于发电商报价预期的影响，推演模拟不同信息披露程度下发电商报价行为，然后从策略演化过程、策略偏离度以及策略收敛速度3个角度进行信息披露程度对市场成员交易行为影响的定量分析，验证市场供需信息的发布程度对于市场成员的引导作用，最后基于推演结果进行总结，并对我国信息披露的建设提出建议与思考。     

狭缝节流空气静压轴承局部气膜流场的直接数值模拟

采用3阶精度的迎风格式及2阶精度的中心差分格式,直接求解二维非定常N-S方程组,研究狭缝节流空气静压轴承压降恢复之后区域的流场特性。使用雷诺方程计算相同位置气膜中心处的流场状态,并与直接数值模拟方法的计算结果进行对比。结果表明:雷诺方程与N-S方程在计算域内计算结果基本一致,两者压力偏差为0.173%,速度偏差为1.217%;流场压力、密度沿气流方向逐渐减小,但在气膜方向几乎不变;流场速度、压力梯度沿气流方向逐渐增加,速度在流场出口处达到最大值;直接数值模拟方法得到了流场的温度变化,即整个流场的温度变化很小,温度整体呈上下高、中心低的分布,而雷诺方程无法计算得出整个流场的温度变化情况;采用雷诺方程计算轴承压降恢复之后区域的流场是合理的。     

Ti-6Al-4V电弧熔丝增材轧制复合制造的有限元模拟

增材制造过程中由于在凝固及随后的冷却阶段易产生残余应力,从而影响部件的成形和使用。在增材过程中引入轧制工序,可望降低宏观残余应力,从而降低部件的变形。本文通过建立Ti-6Al-4V钛合金电弧熔丝增材与层间轧制复合成形过程的有限元模型,研究圆柱形轧辊条件下不同压下量对部件温度、应力、应变及残余应力分布的影响规律。结果表明,层间轧制可显著降低沉积层金属中的残余宏观应力；同时降低对基板的整体应力。采用圆柱形轧辊并增加压下量可显著降低宏观残余应力,还可以通过塑性变形改变材料的微观组织,提高材料性能,为复合增材工艺的优化指明了方向。     

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.