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1.
白丽霞 《数学的实践与认识》2021,(7):246-250
对热传导问题的微分方程采用无单元Galerkin法进行数值求解.首先,将微分方程用Galerkin加权残量法转化为等效的积分形式.然后,先将时间变量看作参数,对空间变量进行离散化,得到方程的半离散形式,接着,对时间采用向后Euler—Galerkin格式进行离散,得到方程的全离散形式最后,编制MATLAB程序,上机计算.列举了两个热传导算例,通过计算说明EFG法适用于热传导问题,且其计算速度快,精确度高、前后处理也十分方便,是一种具有潜力的温度场数值计算的新方法. 相似文献
2.
本文利用环聚合分子动力学方法对C(1D)+H2反应开展了详细的理论研究. 计算中使用了最近构建的Zhang-Ma-Bian(ZMB)从头算势能面,该势能面对锥形交叉附近区域以及范德华区域均有精确的描述. 环聚合分子动力学计算得到的热反应速率常数与最新实验值吻合很好. 与前人计算结果比较,发现在?1A′电子基态的ZMB-a势能面上获得的反应速率常数远大于前人构建的RKHS势能面上的结果,这是由于ZMB势能面上的范德华鞍具有与之前势能面上的范德华阱完全不同的动态学作用,表明环聚合分子动力学方法能够处理范德华作用引起的势能面拓扑结构所导致的动态学效应. 本文还揭示了b1A′′电子激发态ZMB-b势能面以及量子效应对反应的重要性. 相似文献
3.
Morphologies of a spherical bimodal polyelectrolyte brush induced by polydispersity and solvent selectivity 下载免费PDF全文
Qing-Hai Hao 《中国物理 B》2021,30(6):68201-068201
It is commonly realized that polydispersity may significantly affect the surface modification properties of polymer brush systems. In light of this, we systematically study morphologies of bidisperse polyelectrolyte brush grafted onto a spherical nanocolloid in the presence of trivalent counterions using molecular dynamics simulations. Via varying polydispersity, grafting density, and solvent selectivity, the effects of electrostatic correlation and excluded volume are focused, and rich phase behaviors of binary mixed polyelectrolyte brush are predicted, including a variety of pinned-patch morphologies at low grafting density and micelle-like structures at high grafting density. To pinpoint the mechanism of surface structure formation, the shape factor of two species of polyelectrolyte chains and the pair correlation function between monomers from different polyelectrolyte ligands are analyzed carefully. Also, electrostatic correlations, manifested as the bridging through trivalent counterions, are examined by identifying four states of trivalent counterions. Our simulation results may be useful for designing smart stimuli-responsive materials based on mixed polyelectrolyte coated surfaces. 相似文献
4.
利用有效场理论研究了纳米管上最近邻弱交换相互作用下spin-1纳米管中Blume-Capel模型的内能、比热和自由能,得到了系统的内能、比热和自由能与最近邻弱交换相互作用和晶场的关系。结果表明:最近邻弱交换相互作用和晶场强度等诸多因素相互竞争,使系统表现出比 = = =1时的BC模型更为复杂的热学性质;系统内能随温度的变化曲线表现出不连续性;比热随温度的变化出现奇异性;高温对自由能的影响更加明显。 相似文献
5.
基于从头算分子动力学(Born-oppenheimer molecular dynamics, BOMD)模拟, 构建了环硝胺六氢-1,3,5-三硝基-1,3,5-三嗪(RDX)单分子不同振动模式之间的耦合矩阵, 并计算了在不同加载能量下从低频振动模式到高频振动模式的最优能量传输路径. 结果表明, RDX单分子中—NNO2基团更有利于能量局域化, 振动模式v3和v4在从低频振动模式到高频振动模式的能量传输过程中扮演着重要角色. 通过对v3和v4两个振动模式的进一步分析发现, 加载能量的不同会导致RDX单分子能量传输路径的不同. 当加载能量较低时, RDX单分子倾向于从低频振动模式到中频振动模式再到高频振动模式的能量传输路径; 当加载能量较高时, 能量更倾向于从低频振动模式直接传输到高频振动模式上. 揭示了RDX分子内振动耦合能量转移的微观机制, 为进一步探索RDX将“机械能”转化为“化学能”的微观过程提供了理论基础. 相似文献
6.
Arash Mollahosseini Shaghayegh Saadati Amira Abdelrasoul 《Journal of computational chemistry》2022,43(1):57-73
Despite advances in the field, hemoincompatibility remains a critical issue for hemodialysis (HD) as interactions between various human blood constituents and the polymeric structure of HD membranes results in complications such as activation of immune system cascades. Adding hydrophilic polymer structures to the membranes is one modification approach that can decrease the extent of protein adsorption. This study conducted molecular dynamics (MD) simulations to understand the interactions between three human serum proteins (fibrinogen [FB], human serum albumin, and transferrin) and common HD membranes in untreated and modified forms. Poly(aryl ether sulfone) (PAES) and cellulose triacetate were used as the common dialyzer polymers, and membrane modifications were performed with 2-hydroxymethyl methacrylate (HEMA) and poly (2-methoxyethyl acrylate) (PMEA), using polydopamine-assisted co-deposition. The MD simulations were used as the framework for binding energy simulations, and molecular docking simulations were also performed to conduct molecular-level investigations between the two modifying polymers (HEMA and PMEA) and FB. Each of the three proteins acted differently with the membranes due to their unique nature and surface chemistry. The simulations show PMEA binds less intensively to FB with a higher number of hydrogen bonds, which reflects PMEA's superior performance compared to HEMA. The simulations suggest PAES membranes could be used in modified forms for blood-contact applications as they reflect the lowest binding energy to blood proteins. 相似文献
7.
可持续能源的迅速发展,使绿色清洁的氢能源成为热点。质子交换膜(PEM)水电解是一项很有前途的技术,可高效生产高纯度氢气。IrO_(2)作为质子交换膜(PEM)水电解槽阳极氧析出反应(OER)的商用电催化剂,既能在强酸性、高强度腐蚀条件下保持稳定,又表现出优异的催化性能。然而,由于Ir的稀缺性和昂贵的价格,提高Ir基催化剂的OER活性,开发低Ir催化剂就显得至关重要。对其反应机理的认知是当前的研究热点之一,也是设计优异的OER催化剂的关键所在。因此,首先从OER机理出发,对目前被广泛认可的吸附物逸出机理(AEM)和晶格氧逸出机理(LOER)两种反应机理进行了研究。随后,根据所提出的这两种机理,介绍了OER催化剂设计的基本准则,即调控Ir基催化剂的电子结构,改善反应中间物种在催化活性位点上的吸附能,从而提高OER催化活性。并从催化剂的结构设计、形貌控制、载体材料3个方面简单概述了最近OER催化剂的研究进展。最后,在已有研究的基础上,提出了目前OER催化剂面临的困难与挑战,这为以后相关的研究指明了方向。 相似文献
8.
《Arabian Journal of Chemistry》2022,15(12):104368
Protein hydrolysates have the potential to be natural and safer sources of bioactive peptides. In this study, two proteases were used to hydrolyze Chinese sturgeon (Acipenser sinensis) protein, and the hydrolysates were then purified to yield antioxidant peptides. The degree of hydrolysis of 23.56 % and 18.14 % was obtained using papain and alcalase 2.4L, respectivly, and hydrolysates had 96.80 % and 87.24 % total amino acid content, respectivly. The papain hydrolysate (PH) and alcalase 2.4L hydrolysate (AH) showed good antioxidant activity against DPPH? (IC50 of 3.64 and 3.15 mg/mL) and ABTS?+ (IC50 of 1.92 and 1.58 mg/mL), respectively. The low-molecular-weight (<1000 Da) fraction of both hydrolysates demonstrated the highest antiradical activity (IC50 of 2.59 and 2.31 mg/mL, DPPH) and (IC50 of 1.54 and 1.36 mg/mL, ABTS), respectively. Nine peptides were separated from both hydrolysates using reverse phase high performance liquid chromatography (RP-HPLC). The IC50 for ABTS?+ scavenging activity of peptide P5 with valine, glycine and asparagine (MW of 282.13 Da) from PH, and peptide P3 with histidine, glycine and alanine (MW of 302.74 Da) from AH was 0.89 and 0.72 mg/mL, respectively. The fractions and purified peptides obtained from Chinese sturgeon hydrolysates could be utilized as natural antioxidant substitutes in pharmaceuticals and food products. 相似文献
9.
Yanqing Yang Joseph Cheramy Dr. Martin Brehm Prof. Dr. Yunjie Xu 《Chemphyschem》2022,23(11):e202200161
Raman and Raman Optical Activity (ROA) spectra of N-acetyl-L-cysteine (NALC), a flexible chiral molecule, were measured in water and in methanol to evaluate the solvent effects. Two different solvation approaches, that is, the DFT based “clusters-in-a-liquid” solvent model and the ab initio molecular dynamics (AIMD) simulations, were applied to simulate the Raman and ROA spectra. Systematic conformational searches were carried out using a recently developed conformational searching tool, CREST, with the inclusion of polarizable continuum model of water and of methanol. The CREST candidates of NALC and the NALC-solvent complexes were re-optimized and their Raman and ROA simulations were done at the B3LYP−D3BJ/def2-TZVP and the B3LYP-aug-cc-pVDZ//cc-pVTZ levels. Also, AIMD simulations, which includes some anharmonic effects and all intermolecular interactions in solution, were performed. By empirically weighting the computed Raman and ROA spectra of each conformer, good agreements with the experimental data were achieved with both approaches, while AIMD offered some improvements in the carbonyl and in the low wavenumber regions over the static DFT approach. The pros and cons of these two different approaches for accounting the solvent effects on Raman and ROA of this flexible chiral system will also be discussed. 相似文献
10.
基于半刚性的配体3'',5''-di (1H-1,2,4-triazol-1-yl)-(1,1''-biphenyl)-3,5-dicarboxylic acid (H2DTBDA)和硝酸钴制备了一个柔性超微孔的金属有机骨架{[Co (DTBDA)]·4H2O}n(FJI-H35),并对该材料的结构进行了系统的表征。FJI-H35活化以后可以发生自适应的结构转变,使得孔径从0.43 nm收缩到0.37 nm。气体吸附测试表明FJI-H35可以从氮气和甲烷中选择性捕获二氧化碳,具有很高的吸附选择性和相对低的吸附焓。突破实验进一步证实FJI-H35可以从二氧化碳/氮气(15∶85,V/V)和二氧化碳/甲烷(50∶50,V/V)混合气中高效选择性捕获二氧化碳。 相似文献