地表移动带范围内建构筑物安全可靠性分析

地表建构筑物位于在生产矿山地表开采移动范围内，如果按照一般圈定地表移动范围原则判断建构筑物的安全可靠性，结果是不安全或者预留保安矿柱可保证安全。为分析地表移动带范围内建构筑物安全可靠性，采用FLAC3D软件建立数值模拟模型，对矿区地表移动进行分析研究，并结合建构筑物的破坏等级评判标准，可以更加合理地判断地表移动范围内建构筑物的安全可靠性，对存在相似条件的矿山具有一定的借鉴意义。     

齐大山铁矿南帮含水构造带探测研究

为解决采空区突发涌水给矿山安全生产带来的安全威胁,以齐大山铁矿为研究对象,以高密度电阻率法含水构造带理论模型的正演模拟研究为基础,运用高密度电阻率法对采场南帮含水构造带的异常范围进行了圈定;运用瞬变电磁法进行了二次探测,并对高密度电阻率法所圈定的异常范围进行了验证。研究表明:含水构造带显示为低阻异常特征,在高密度电阻率法探测成果图中显示的两处低阻异常与含水构造带理论模型的正演模拟结果一致;同时,在瞬变电磁法探测成果图中显示的低阻区域均在高密度电阻率法所圈定的低阻异常范围内,二者相互验证,这两处低阻异常均为含水构造带的地球物理异常特征的显示,表明采用高密度电阻率法和瞬变电磁法组合识别技术可实现对隐伏含水构造带的先导性探测。     

Genes Identification,Molecular Docking and Dynamics Simulation Analysis of Laccases from Amylostereum areolatum Provides Molecular Basis of Laccase Bound to Lignin

An obligate mutualistic relationship exists between the fungus Amylostereum areolatum and woodwasp Sirex noctilio. The fungus digests lignin in the host pine, providing essential nutrients for the growing woodwasp larvae. However, the functional properties of this symbiosis are poorly described. In this study, we identified, cloned, and characterized 14 laccase genes from A. areolatum. These genes encoded proteins of 508 to 529 amino acids and contained three typical copper-oxidase domains, necessary to confer laccase activity. Besides, we performed molecular docking and dynamics simulation of the laccase proteins in complex with lignin compounds (monomers, dimers, trimers, and tetramers). AaLac2, AaLac3, AaLac6, AaLac8, and AaLac10 were found that had low binding energies with all lignin model compounds tested and three of them could maintain stability when binding to these compounds. Among these complexes, amino acid residues ALA, GLN, LEU, PHE, PRO, and SER were commonly present. Our study reveals the molecular basis of A. areolatum laccases interacting with lignin, which is essential for understanding how the fungus provides nutrients to S. noctilio. These findings might also provide guidance for the control of S. noctilio by informing the design of enzyme mutants that could reduce the efficiency of lignin degradation.     

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。     

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.