Cellular Automata Models of Chemical Systems

Abstract

This paper describes the use of kinematic, asynchronous, stochastic cellular automata to model liquid properties, solution phenomena and kinetic phenomena encountered in complex biological systems. Cellular automata models of dynamic phenomena represent in silico experiments designed to assess the effects of competing factors on the physical and chemical properties of solutions and other complex systems. Specific applications include solution behavior, separation of immiscible liquids, micelle formation, diffusion, membrane passage, first- and second-order chemical kinetics, enzyme activity and acid dissociation. Cellular automata is thus considered as providing an exploratory method for the analysis of dynamic phenomena and the discovery and understanding of new, unexpected phenomena.     

Macrocyclic Systems Containing 2,6,9-Trioxabicyclo[3.3.1]-nona-3,7-dienes as Chiral Spacer Groups: Synthesis,Stereochemical Features and Preliminary Complexation Properties

Novel 2:2-macrocycles bearing bridged concave 2,6,9-trioxabicyclo[3.3.1]nona-3,7-dienes as chiral spacer units were obtained by cyclocondensation reaction of the chiral bisacid chloride and the corresponding diols, while use of methylene diamines instead of diols afforded 1:1 macrocycles only. Applying the same, but now template-assisted, experimental procedure to the reaction of the bisacid chloride with triethylene glycol brought about a significant increase in yield as well as a suitable simplification of the work-up during preparation and separation of the corresponding 1:1 as well as 2:2 macrocycles, when compared to results reported previously. HPLC separation on chiral columns revealed the presence of diastereoisomers [R,R(S,S)- and R,S-(meso)-forms] for all 2:2 macrocycles, which was further evidenced by the CD spectrum of one of those species as an example. Preliminary ESI-MS experiments indicated strong complexation abilities of the sulphur-containing ligand towards Ag(I), Cu(II) and Au(III) ions.     

The Effect of Catch Crops on the 15N Nitrogen Percolation and Leaching During the Early Winter Period

Abstract

Lysimeter experiments with application of ¹⁵N in growth chambers were used to investigate to what extent the growth of oil radish can prevent by temporary biological N conservation the nitrogen percolation and leaching during late autumn and early winter periods. It could be shown that the oil radish plants incorporated 47% of the applied ¹⁵N and thus reduced substantially the ¹⁵N percolation to the deeper soil layers (60–100 cm) and the ¹⁵N leaching losses. Before giving final recommendations, the fate of the ¹⁵N contained in the oil radish must be examined in the late winter and early spring periods, after freezing of the plants.     

Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For‐Gly‐NH2 and For‐L‐Ala‐NH2

NMR chemical shielding anisotropy tensors have been computed, employing several basis sets and the GIAO‐RHF and GIAO‐MP2 formalisms of electronic structure theory, for all the atoms of the five and nine typical backbone conformers of For‐Gly‐NH₂ and For‐L ‐Ala‐NH₂, respectively. Multidimensional chemical shift plots, as a function of the respective backbone fold, have been generated for both peptide models. On the 2D ¹H^NH‐¹⁵N^NH and ¹⁵N^NH‐¹³C^α plots the most notable feature is that at all levels of theory studied the backbone conformers cluster in different regions. Computed chemical shifts, as well as their averages, have been compared to relevant experimental values taken from the BioMagnetic Resonance Bank (BMRB). At the highest levels of theory, for all nuclei but the amide protons, deviations between statistically averaged theoretical and experimental shifts are as low as 1–3%. These results indicate that chemical shift information from selected multiple‐pulse NMR experiments (e.g., 2D‐HSQC and 3D‐HNCA) could directly be employed to extract folding information for polypeptides and proteins. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 882–900, 2000     

星光Ⅱ高功率固体激光驱动器研究的新进展

介绍了星光Ⅱ高功率固体激光驱动器的发展历程和物理实验的进展情况,研制了用于开展激光等离子体中电子密度与电子温度精密化诊断的两束探针光系统。阐述了激光装置中新能源系统的模块化设计方法以及新型集中控制系统的最新研究进展情况,所用方法和所得结论对高功率固体激光驱动器系统的设计具有一定应用意义。     

Microwave-Assisted Extraction of Phenolic Compounds from Spent Coffee Grounds. Process Optimization Applying Design of Experiments

In this study, sustainable technology microwave-assisted extraction (MAE) in association with green solvents was applied to recover phenolic compounds from spent coffee grounds (SCGs). A design of experiments (DOE) was used for process optimization. Initially, a 2⁴⁻¹ two level Fractional Factorial Design was used and ratios “solvent to solute” and “ethanol to water” were identified as the significant experimental factors. Consequently, Central Composite Design (CCD) was applied to analyze the effects of the significant variables on the response yield, total polyphenols content (TPC), and antioxidant activity (AA) by the DPPH assay method, and quadratic surfaces to optimize those responses were generated. The values of the significant factors of 16.7 (solvent/solute) and 68.9% (ethanol/water) were optimized simultaneously the yield (%) at 6.98 ± 0.27, TPC (mg GAE/g) at 117.7 ± 6.1, and AA (µmol TE/g) at 143.8 ± 8.6 and were in excellent agreement with those predicted from the CCD model. The variations of the compositions of the lipids, caffeine, pentacyclic diterpenes, and FAME as a function of the dominant factor % ethanol in the solvent mixture were analyzed by applying NMR and GC-FID, and the results obtained confirmed their determinative significance.     

水下流激孔腔噪声前馈有源控制实验研究

水流流经腔体时引起的自激振荡会形成流激噪声,该文通过仿真和实验研究了水下流激孔腔噪声的主动声场控制。应用有源前馈控制方法,对比了参考信号的选取以及控制器中增加的泄露因子对控制结果的影响,并在水循环管路中对流激孔腔噪声前馈控制效果进行了实验验证。研究结果表明,前馈有源噪声控制方法可有效抑制水下流激孔腔噪声,在误差点和辅助观测点都取得了良好的降噪效果,最大降噪量大于8 dB,并且使用腔内信号作为参考的控制效果优于上游信号作为参考。     

拓展农科物理实验内容的尝试

结合农科院校的特色,探讨了对农科物理实验内容进行拓展。在果品电势的温度效应实验中引入电子技术,以对拓展农科物理实验内容进行了尝试。     

1.5W/80K斯特林制冷机试验研究

分置式斯特林制冷机由于存在气体力的作用而增加了设计的难度和质量的不一致性。文中主要是在试验的基础上,研究调试试验参数如充气压力、工作频率、弹簧刚度等对制冷机性能的影响,得出的一些结论对今后调试制冷机具有一定的指导意义。     

Surface pressure on a cubic building exerted by conical vortices

Experiments were performed to study surface pressure on a cubic building underlying conical vortices, which are known to cause severe structural damage and failure. The focus is on the effects of turbulence in the incident flow. Three turbulent boundary layers were created in a boundary layer wind tunnel. A wall-mounted cube, i.e. a cube situated on the horizontal ground floor surface of the wind-tunnel test section, was used as an experimental model. The cube was subjected to the incidence flow at 40°. Steady and unsteady pressure measurements were performed on the cube surface. The analysis suggests that conical vortices developed above the top surface of the wall-mounted cube. A larger mean suction was observed on the top cube surface in the less turbulent boundary layer. With an increase in turbulence in the incoming flow, the strong suction zones decreased in size. The fluctuating pressure coefficient profiles retained their shape when the turbulence in the upstream flow of the cube increased. The fluctuating pressure coefficient was observed to be larger in more turbulent flows. The pressure fluctuations were larger on the cube surface underlying outer boundaries of the conical vortex. The fluctuating pressure coefficient under the conical vortex was three to four times larger than in the weak suction zone on the central area of the top cube surface. Close to the leading cube corner, the pressure spectra were dominated by a single low frequency peak. As the conical vortex developed, this primary peak weakened and a secondary peak emerged at a higher reduced frequency. There is a general trend of shifting the pressure spectra towards higher reduced frequencies when the turbulence in the undisturbed incident flow increases.