腐蚀介质在缓蚀剂膜中扩散行为的分子动力学模拟

采用分子动力学模拟方法,从缓蚀剂膜阻碍腐蚀介质粒子(H2O、H3O+和HCO3-)向金属表面扩散的角度,研究了4种1-R1-2-十一烷基-咪唑啉缓蚀剂(R1:羧甲基(A),羟乙基(B),氨乙基(C),氢(D))抑制碳钢CO2腐蚀的缓蚀机理,并对其缓蚀性能进行了理论评价.腐蚀介质粒子在不同缓蚀剂膜中的扩散系数、粒子与膜的相互作用能以及膜的自扩散性能的计算结果表明:4种缓蚀剂均可形成稳定的缓蚀剂膜,能有效阻碍腐蚀介质粒子向金属表面的扩散,达到抑制或延缓腐蚀的目的;随亲水支链(R1)极性的增加,缓蚀剂膜对腐蚀介质粒子扩散行为的抑制能力逐渐增强;同种缓蚀剂膜对正负离子H3O+和HCO3-比对中性的H2O分子具有更强的扩散抑制能力.综合计算及分析结果,4种缓蚀剂缓蚀性能的理论评价结果为ABCD,与文献实验结果吻合.     

数码照相法测量离子交换平面光波导损耗特性

利用数码相机对离子交换平面玻璃光波导传输线进行数字成像,根据传输线上的光强分布拟合出光强传输衰减曲线,计算出波导的传输损耗.对光波导进行退火处理,研究了波导退火前后的传输损耗特性.退火后0阶模式下传输损耗由2.148 9 dB·cm-1降为0.746 0 dB·cm-1.结果表明,波导的传输损耗是随着模阶数的增加而递增,适当的退火处理明显改善了离子交换波导的质量.     

数码照相法测量离子交换平面光波导损耗特性

利用数码相机对离子交换平面玻璃光波导传输线进行数字成像,根据传输线上的光强分布拟合出光强传输衰减曲线,计算出波导的传输损耗.对光波导进行退火处理,研究了波导退火前后的传输损耗特性.退火后0阶模式下传输损耗由2.148 9 dB·cm－1降为0.746 0 dB·cm－1.结果表明,波导的传输损耗是随着模阶数的增加而递增,适当的退火处理明显改善了离子交换波导的质量.     

Parametrically forced pattern formation

Pattern formation in a nonlinear damped Mathieu-type partial differential equation defined on one space variable is analyzed. A bifurcation analysis of an averaged equation is performed and compared to full numerical simulations. Parametric resonance leads to periodically varying patterns whose spatial structure is determined by amplitude and detuning of the periodic forcing. At onset, patterns appear subcritically and attractor crowding is observed for large detuning. The evolution of patterns under the increase of the forcing amplitude is studied. It is found that spatially homogeneous and temporally periodic solutions occur for all detuning at a certain amplitude of the forcing. Although the system is dissipative, spatial solitons are found representing domain walls creating a phase jump of the solutions. Qualitative comparisons with experiments in vertically vibrating granular media are made. (c) 2001 American Institute of Physics.     

Current trends in lead discovery: are we looking for the appropriate properties?

The new drug discovery paradigm is based on high-throughput technologies, both with respect to synthesis and screening. The progression HTS hits --> lead series --> candidate drug --> marketed drug appears to indicate that the probability of reaching launched status is one in a million. This has shifted the focus from good quality candidate drugs to good quality leads. We examined the current trends in lead discovery by comparing MW (molecular weight), LogP (octanol/water partition coefficient, estimated by Kowwin) and LogSw (intrinsic water solubility, estimated by Wskowwin) for the following categories: 62 leads and 75 drugs; compounds in the development phase (I, II, III and launched), as indexed in MDDR; and compounds indexed in medicinal chemistry journals, categorized according to their biological activity. Comparing the distribution of the above properties, the 62 lead structures show the lowest median with respect to MW (smaller) and LogP (less hydrophobic), and the highest median with respect to LogSw (more soluble). By contrast, over 50% of the medicinal chemistry compounds with activities above 1 nanomolar have MW > 425, LogP > 4.25 and LogSw < -4.75, indicating that the reported active compounds are larger, more hydrophobic and lesssoluble when compared to time-tested quality leads. In the MDDR set, a progressive constraint to reduce MW and LogP, and to increase LogSw, can be observed when examining trends in the developmental sequence: phase I, II, III and launched drugs. These trends indicate that other properties besides binding affinity, e.g., solubility and hydrophobicity, need to be considered when choosing the appropriate leads.     

Mechanochemische Synthese durch-Polykondensation mit Polyestern als Grundsubstanz. 3. Mitt. Einige kinetische Aspekte der mechanochemischen Polykondensation durch Schwingmahlung des Poly(oxy?thylenoxyterephthaloyl)s mit aliphatischen Diaminen

Ohne Zusammenfassung     

Lead-like, drug-like or “Pub-like”: how different are they?

Academic and industrial research continues to be focused on discovering new classes of compounds based on HTS. Post-HTS analyses need to prioritize compounds that are progressed to chemical probe or lead status. We report trends in probe, lead and drug discovery by examining the following categories of compounds: 385 leads and the 541 drugs that emerged from them; "active" (152) and "inactive" (1488) compounds from the Molecular Libraries Initiative Small Molecule Repository (MLSMR) tested by HTS; "active" (46) and "inactive" (72) compounds from Nature Chemical Biology (NCB) tested by HTS; compounds in the drug development phase (I, II, III and launched), as indexed in MDDR; and medicinal chemistry compounds from WOMBAT, separated into high-activity (5,784 compounds with nanomolar activity or better) and low-activity (30,690 with micromolar activity or less). We examined Molecular weight (MW), molecular complexity, flexibility, the number of hydrogen bond donors and acceptors, LogP-the octanol/water partition coefficient estimated by ClogP and ALOGPS), LogSw (intrinsic water solubility, estimated by ALOGPS) and the number of Rule of five (Ro5) criteria violations. Based on the 50% and 90% distribution moments of the above properties, there were no significant difference between leads of known drugs and "actives" from MLSMR or NCB (chemical probes). "Inactives" from NCB and MLSMR were also found to exhibit similar properties. From these combined sets, we conclude that "Actives" (569 compounds) are less complex, less flexible, and more soluble than drugs (1,651 drugs), and significantly smaller, less complex, less hydrophobic and more soluble than the 5,784 high-activity WOMBAT compounds. These trends indicate that chemical probes are similar to leads with respect to some properties, e.g., complexity, solubility, and hydrophobicity.     

Higher carbene homologues: Naphtho[2,3-d]-1,3,2λ2-diazagermole, -diazastannole,and attempted reduction of 2,2-dichloronaphtho[2,3-d]-1,3,2-diazasilole

N,N′-Dineopentyl-2,3-diaminonaph-thalene 1, obtained by reaction of 2,3-diaminonaph-thalene with pivaloyl chloride and subsequent re-duction, was dilithiated and cyclodisubstituted with SiCl₄ to give dichloro-dineopentyl-naphtho[2,3-d]-1,3,2-diazasilole 2. Treatment of 2 with two equivalents of potassium in THF caused cleavage of the Si–N ring. A silylene could not be detected. The corresponding cyclic diaminogermylene 3 and diamino-stannylene 4 were obtained by direct ring closure of 1–Li₂ with GeCl₂·dioxane or SnCl₂, respectively. The compounds are structurally characterized by NMR and MS. The properties of 3 and 4 are compared with those of related germylenes and stannylenes. © 1998 John Wiley & Sons, Inc. Heteroatom Chem 9:439–444, 1998