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11.
We investigated the phase behavior of double-tail lipids, as a function of temperature, headgroup interaction and tail length. At low values of the head-head repulsion parameter a(hh), the bilayer undergoes with increasing temperature the transitions from the subgel phase L(c) via the flat gel phase L(beta) to the fluid phase L(alpha). For higher values of a(hh), the transition from the L(c) to the L(alpha) phase occurs via the tilted gel phase L(beta)(') and the rippled phase P(beta)('). The occurrence of the L(beta)(') phase depends on tail length. We find that the rippled structure (P(beta)(')) occurs if the headgroups are sufficiently surrounded by water and that the ripple is a coexistence between the L(c) or L(beta)(') phase and the L(alpha) phase. The anomalous swelling, observed at the P(beta)(') --> L(alpha) transition, is not directly related to the rippled phase, but a consequence of conformational changes of the tails. 相似文献
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A dynamically corrected transition state theory method is presented that is capable of computing quantitatively the self-diffusivity of adsorbed molecules in confined systems at nonzero loading. This extension to traditional transition state theory is free of additional assumptions and yields a diffusivity identical to that obtained by conventional molecular-dynamics simulations. While molecular-dynamics calculations are limited to relatively fast diffusing molecules, our approach extends the range of accessible time scales significantly beyond currently available methods. We show results for methane, ethane, and propane in LTL- and LTA-type zeolites over a wide range of temperatures and loadings, and demonstrate the extensibility of the method to mixtures. 相似文献
14.
通过高分辨电子显微术获得了Eu_2O_3晶体分子清洁的表面侧面原子成象,观察到了由表面附近位错滑移出表面而形成表面原子台阶的动态变化过程,同时还观察到了此种表面台阶的形核生长。 相似文献
15.
添加Nb被证实是提高TiAl合金抗氧化能力最有效的途径之一,但对于其机理仍然存在一些相互矛盾的解释.运用第一性原理方法对γ-TiAl氧化过程中存在的几种重要点缺陷杂质进行了系统的研究.在确定杂质的稳定结构基础之上,研究发现:γ-TiAl中Nb掺杂的形成能随着含量的增加而升高,导致γ-TiAl相的稳定性降低,对抗氧化性能造成不利影响;而间隙O和Ti空位的形成能随Nb掺杂量的增加而显著升高,因此Nb能有效地降低氧扩散及空位缺陷的进入,从而提高γ-TiAl的抗氧化性能;Nb掺杂对降低杂质含量的作用存在明显的局域特性,是一种近程作用,因此Nb在γ-TiAl中的作用与其含量和分布有关.
关键词:
γ-TiAl
高温氧化
Nb掺杂
形成能 相似文献
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Shevchenko A Carter J Fearick RW Förtsch SV Fujita H Fujita Y Kalmykov Y Lacroix D Lawrie JJ von Neumann-Cosel P Neveling R Ponomarev VY Richter A Sideras-Haddad E Smit FD Wambach J 《Physical review letters》2004,93(12):122501
Fine structure in the energy region of the isoscalar giant quadrupole resonance in nuclei is observed in high-resolution proton scattering experiments at iThemba LABS over a wide mass range. A novel method based on wavelet transforms is introduced for the extraction of scales characterizing the fine structure. A comparison with microscopic model calculations including two-particle two-hole (2p2h) degrees of freedom identifies the coupling to surface vibrations as the main source of the observed scales. A generic pattern is also found for the stochastic coupling to the background of the more complex states. 相似文献
19.
Dubbeldam D Calero S Vlugt TJ Krishna R Maesen TL Beerdsen E Smit B 《Physical review letters》2004,93(8):088302
We present a method to determine potential parameters in molecular simulations of confined systems through fitting on experimental isotherms with inflection points. The procedure uniquely determines the adsorbent-adsorbate interaction parameters and is very sensitive to the size parameter. The inflection points in the isotherms are often related to a subtle interplay between different adsorption sites. If a force field can predict this interplay, it also reproduces the remaining part of the isotherm correctly, i.e., the Henry coefficients and saturation loadings. 相似文献
20.
Chekmarev DS Lazareva MI Zatonsky GV Maskaev AV Caple R Smit W 《The Journal of organic chemistry》2002,67(23):7957-7967
Data on the selectivity of the Lewis acids induced transformations of the title compounds are presented, and the routes leading to formation of products containing either cyclohexane or 1,3-diene units are described. 相似文献