A simple method for evaluation of the self-consistency of the radial distribution functions and the orientation of water molecules in the first coordination sphere from the results of molecular dynamics calculations

A simple method for determination of the angular orientation of water molecules in the first coordination sphere from the radial distribution functions is proposed. A comparative analysis of the ability of the model potentials of pair interaction to take into account the effects of manybody interactions (MBI) was performed. The responses of the model pair potentials to the MBI effects in the first and second coordination spheres were found to be poorly correlated with each other. It was concluded that it is necessary to derive a new analytical type of potential functions of pair interaction. Published inIzvestiya Akademii Nauk. Seriya Khimicheskaya. No. 11, pp. 1842–1846. November. 2000.     

Surface diffusion of metal atoms on polymer substrates during physical vapour deposition

 The surface diffusion of physical-vapour-deposited metal atoms on thermoplastic polymer substrates was investigated. In accordance with the hypothesis of the “classical” atomistic diffusion model, diffusion coefficients are derived from a Monte Carlo simulation. Because the “classical” atomistic diffusion model neglects the desorption of the metal atoms, the absolute diffusion data obtained in our investigations should only be considered as rough estimates. It is more the intention of our work to present relative values in order to correlate the metal surface diffusion on polymer substrates with their physical states (morphologies and surface dynamics). As expected, the diffusivity of metal atoms is strongly influenced by the chemical affinity (“reactivity”) between the metal atoms and the polymer substrate. Furthermore, the diffusivity strongly depends on the physical state of the polymer substrate. On polymer surfaces above the glass-transition temperature the surface diffusivity of metal atoms is 1 order of magnitude higher than the diffusivity below the glass-transition temperature. Received: 9 April 1999/Accepted in revised form: 21 October 1999     

Effects of substituent and solvent on the structure and spectral properties of maleimide derivatives

The maximum absorption wavelength , emission wavelength (λ_em) and the related oscillator strength (f) of the maleimides in the ground and first excited states were calculated by using the DFT, CIS and the time-dependent density functional theory (TD-DFT) methods, where the molecular structures were optimized by DFT/B3LYP/6-31G^* calculation. Solvent effects on the maleimides were examined using the PCM simulation at DFT/B3LYP level with the 6-31G^* basis set. For N-substituted maleimide, the substituent gives only a slight influence on the maleimide chromophore, while planar conformation of PhMLH leads to the improvement in π-delocalization from substituent to maleimide unit. For 3,4-substituted maleimide, the steric repulsion between substituent and maleimide chromophore influences the extent of π-delocalization and the molecular conformation. The calculated and λ_em of maleimides are in good agreement with the experimental data. In the gas phase, both absorption and emission peaks are red-shift as compared to the non-substituted maleimide. Under solvent environment, the more planar conformation of PhMLH shows a blue-shift in the calculated and λ_em as compared with other N-substituted maleimides. For 3,4-substituted maleimides, the effect of substitution produces the most significant spectral red-shift as compared to other maleimides.     

Identification of amyloidogenic peptide sequences using a coarse-grained physicochemical model

Cross-beta amyloid is implicated in over 20 human diseases. Experiments suggest that specific sequence elements within amyloidogenic proteins play a major role in seeding amyloid formation. Identifying these seeding sequences is important for rationalizing the molecular mechanisms of amyloid formation and for elaborating therapeutic strategies that target amyloid. Theoretical techniques play an important role in facilitating the identification and structural characterization of putative seeding sequences; most amyloid species are not amenable to high resolution experimental structure techniques. In this study we have combined a coarse-grained physicochemical protein model with a highly efficient Monte Carlo sampling technique to identify amyloidogenic sequences in four proteins for which respective experimental peptide fragmentation data exist. Peptide sequences were defined as amyloidogenic if the ensemble structure predicted for three interacting peptides described a stable and regular three-stranded beta-sheet. For such peptides, free energies were calculated to provide a measure of amyloid propensity. The overall agreement between the experimental and predicted data is good, and we correctly identify several self-recognition motifs proposed to define the cross-beta amyloid fibril architectures of two of the proteins. Our results compare very favorably with those obtained using atomistic molecular dynamics methods, though our simulations are 30-40 times faster.     

复合量子点MOSFET结构存储器的电路模拟

本文采用准经典近似的Monte Carlo方法对复合量子点MOSFET结构存储器的等效单电子电路进行了模拟.研究结果表明,由于台阶状的复合隧穿势垒的作用,存储器的存储时间特性可得到极大提高.我们进一步研究了N沟道锗/硅复合量子点MOSFET结构存储器的时间特性,得到其存储时间可长达数年,同时写擦时间可分别为μs和ns量级,从而这种新型的器件结构可以有效解决快速编程和长久存储间的矛盾.     

COF结构中键合力损伤芯片Al层的研究

运用实验和有限元模拟相结合的方法，研究了非导电膜和金金共金工艺中键合力对芯片Al压焊块内应力分布的影响，并分析了样品的失效部位和失效原因．挠性基板上印制线宽度不同时键合力对芯片损伤情况的研究表明，小印制线宽度在相同单位面积键合力情况下对Al压焊块损伤较轻．讨论了印制线宽度对键合偏移容差的要求．     

应变SiGe沟道PMOSFET亚阈值特性模拟

通过简化的模型,对应变SiGe沟道PMOSFET及Si PMOSFET的亚阈值特性作出了简单的理论分析,然后用二维模拟器Medici进行了模拟和对比;研究了截止电流和亚阈值斜率随SiGe PMOSFET垂直结构参数的变化关系。模拟结果同理论分析符合一致,表明应变SiGe沟道PMOSFET的亚阈值特性比Si PMOSFET更差,并且对垂直结构参数敏感,在器件设计时值得关注。