Solubility and molecular modeling of triflumizole-β-cyclodextrin inclusion complexes

Solubility enhancement of the fungicide triflumicole by-cyclodextrin is explained using a thermodynamic approach. The influence of organic cosolvents on the overall equilibrium constants of triflumizole complexation with-cyclodextrin in aqueous solutions has been investigated. Their variance in mixed solvents is only partly explained by a competitive inclusion of substrate and cosolvent molecules in-cyclodextrin. The geometries of host-guest complexes have been estimated by molecular mechanics calculations. Their broad structural variety caused by the flexibility of host and guest molecules and different association possibilities of triflumizole have been analysed by a dynamic Monte Carlo docking method. The hydrophobic effect has been simulated by cominimization of the hydrophobic contributions to the solvation energy, calculated from the solvent accessible surface area of the complex and the conformational (potential) energy.     

Nonradiative excitation energy transport in one-component disordered systems

High-accuracy Monte Carlo simulations of the time-dependent excitation probabilityG ^s (t) and steady-state emission anisotropyr _M /r _0M for one-component three-dimensional systems were performed. It was found that the values ofr _M /r _0M obtained for the averaged orientation factor only slightly overrate those obtained for the real values of the orientation factor _ik ² . This result is essentially different from that previously reported. Simulation results were compared with the probability coursesG ^s (t) andR(t) obtained within the frameworks of diagrammatic and two-particle Huber models, respectively. The results turned out to be in good agreement withR(t) but deviated visibly fromG ^s (t) at long times and/or high concentrations. Emission anisotropy measurements on glycerolic solutions of Na-fluorescein and rhodamine 6G were carried out at different excitation wavelengths. Very good agreement between the experimental data and the theory was found, with _ex0-0 for concentrations not exceeding 3.5·10^–2 and 7.5·10^–3 M in the case of Na-fluorescein and rhodamine 6G, respectively. Up to these concentrations, the solutions investigated can be treated as one-component systems. The discrepancies observed at higher concentrations are caused by the presence of dimers. It was found that for _ex <_0-0 (Stokes excitation) the experimental emission anisotropies are lower than predicted by the theory. However, upon anti-Stokes excitation (_ex>_0-0), they lie higher than the respective theoretical values. Such a dispersive character of the energy migration can be explained qualitatively by the presence of fluorescent centers with 0-0 transitions differing from the mean at _0-0.     

New two-color dimer models with critical ground states

We define two new models on the square lattice in which each allowed configuration is a superposition of a covering by white dimers and one by black dimers. Each model maps to a solid-on-solid (SOS) model in which the height field is two dimensional. Measuring the stiffness of the SOS fluctuations in the rough phase provides critical exponents of the dimer models. Using this height representation, we have performed Monte Carlo simulations. They confirm that each dimer model has critical correlations and belongs to a new universality class. In the dimer-loop model (which maps to a loop model) one height component is smooth, but has unusual correlated fluctuations; the other height component is rough. In the noncrossing-dimer model the heights are rough, having two different elastic constants; an unusual form of its elastic theory implies anisotropic critical correlations.     

Reverse Monte Carlo and Voronoi-Delaunay simulation and structure analysis for liquid metals

This paper discusses the applicability of the integrated reverse Monte Carlo and Voronoi-Delaunay approach to local structure analysis and medium-scale structure determination of liquid metals. The advantages of this approach are shown: generation of 3D structural models using experimental diffraction data and subsequent structure determination by atomic coordinate analysis.Original Russian Text Copyright © 2004 by A. S. Roik, V. P. Kazimirov, and V. E. SokolskiiTranslated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 683–691, July–August, 2004.This revised version was published online in April 2005 with a corrected cover date.     

V／Sb催化剂上丙烷氨氧化反应机理的Monte Carlo模拟

本文应用Ｍｏｎｔｅ Ｃａｒｌｏ方法对丙烷氨氧化的反应机理进行了初步研究。首先在分析了Ｖ／Ｓｂ金红石构催化剂的各个晶面之后，以１００面为模板建立了Ｖ／Ｓｂ双活性中心模型。在此基础上，对丙烷，氨及氧的不同进料摩尔比率对丙烯腈，丙烯及ＣＯＸ三种产物的影响规律进行了详细考察。     

Monte Carlo simulation of ion implantation into solids as a tool for the characterization of surface analytical reference materials

The physical and chemical prerequisites of ion implantation and their translation into a Monte Carlo calculation simulating the implantation process of high energy ions (300 keV) are described; calculations are extended to high dose implantation (up to 1×10¹⁸ ions cm^–2) taking into consideration various effects such as matrix change during implantation, cascade mixing, sputter erosion and relaxation of the target material.To check the suitability of such calculations for a characterization of implanted samples, the results of the calculations are compared with those obtained experimentally from implanted samples. As an example,P ⁺ is implanted into polycrystalline Al at various doses (110×10¹⁷ p ⁺ cm^–2), and depth profiles are taken by AES/Ar⁺-sputtering.The calculated and measured results agree better than 10% for both the depth and the concentration scale.     

Spatial Transition of the Electron Gas from the Active to the Remote Plasma State

Starting from the active region of a weakly ionized plasma the spatial transition of the electron gas through an adjacent field decay region into the field-free remote plasma is studied in neon on a rigorous basis by using two independent kinetic approaches. The main objective of the analysis concerns the complex features of the electron gas in its transition process from a field-driven active plasma to a purely diffusion-driven remote plasma. In addition to the energy resolved characterization of the velocity distribution, in particular, the spatial decay behavior of important, energy space averaged transport and dissipation properties of the electrons, as the density, the particle and energy fluxes and the power transfer rates to the gas particles in electron collisions, is elaborated and interpreted. Moreover, the influence of a variation of the active plasma conditions and of the spread of the field decay region on the resultant transition behavior of the electron gas is evaluated. A particular finding is that the spatial field decay is generally accompanied by a large density increase in order to allow the continuation of the electron flux by a pure diffusion process in the adjacent remote plasma. This finding could be completely confirmed by the almost perfect coincidence of corresponding results obtained by two independent kinetic approaches.     

有机溶剂对ICP—AES分析性能影响的研究

研究了有机溶剂对电感耦合等离子体－原子发射光谱（ＩＣＰ－ＡＥＳ）分析性能的影响。ＭｏｎｔｅＣａｒｏｌ模拟结果和实验结果表明，只要选择合适的操作参数，有机溶剂直接引入ＩＣＰ不仅不会影响ＩＣＰ的稳定性，还会提高某些元素的灵敏度，从而提高了ＩＣＰ－ＡＥＳ的分析性能。     

Spatial Electron Relaxation: Comparison of Monte Carlo and Boltzmann Equation Results

In former investigations on the spatial relaxation of the electron component of weakly ionized plasmas a considerable spectrum of distinct spatial structures has been found in the velocity distribution function as well as in various macroscopic quantities of the electrons. These results have been mainly obtained by solving the spatially inhomogeneous electron Boltzmann equation considering the action of uniform electric fields and the impact of elastic and inelastic collisions of the electrons with the gas atoms. To verify these partly unexpected results on the complex structure formation, analogous Monte Carlo simulations were performed now for a helium plasma at various reduced electric field strengths. Detailed comparisons were made between the results of the two independent kinetic approaches with respect to the spatial evolution of the velocity distribution function as well as of associated macroscopic quantities. Good agreement was generally found, thus confirming the earlier results on the complex spatial relaxation structures.     

D_4/N-β-氨乙基-γ-氨丙基甲基二甲氧基硅烷本体共聚反应聚合度变化的Monte Carlo模拟

用MonteCarlo方法模拟八甲基环四硅氧烷 (D4 )与N β 氨乙基 γ 氨丙基甲基二甲氧基硅烷(APAEDMS)的本体开环共聚动力学 .模拟过程采用自由体积理论简化处理扩散效应并与本征反应动力学耦合 .本征动力学常数通过模拟主要共聚基元反应得到 ,基于优化的动力学常数通过模拟从分子水平揭示D4 APAEDMS本体开环共聚反应过程主要表现为活性阴离子聚合行为 ,同时又伴有部分逐步聚合特征 .