Improved real-space genetic algorithm for crystal structure and polymorph prediction

Existing genetic algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improved genetic algorithm is introduced herein which penalizes similar structures and so enhances structural diversity in the population at each generation. This is shown to improve the quality of results found for the theoretical prediction of simple model crystal structures. In particular, this method is demonstrated to find three new zero-temperature phases of the Dzugutov potential that have not been previously reported

Quantitative LEED I-V and ab initio study of the Si(111)-3x2-Sm surface structure and the missing half order spots in the 3x1 diffraction pattern

We have used Low Energy Electron Diffraction (LEED) I-V analysis and ab initio calculations to quantitatively determine the honeycomb chain model structure for the Si(111)-3x2-Sm surface. This structure and a similar 3x1 recontruction have been observed for many Alkali-Earth and Rare-Earth metals on the Si(111) surface. Our ab initio calculations show that there are two almost degenerate sites for the Sm atom in the unit cell and the LEED I-V analysis reveals that an admixture of the two in a ratio that slightly favours the site with the lower energy is the best match to experiment. We show that the I-V curves are insensitive to the presence of the Sm atom and that this results in a very low intensity for the half order spots which might explain the appearance of a 3x1 LEED pattern produced by all of the structures with a 3x2 unit cell.Comment: 10 pages, 13 figures. Preliminary work presented at the the APS March meeting, Baltimore MD, 2006. To be published in Phys. Rev. B. April/May 200

Incremental change towards sustainability: integrating human and ecological factors for efficiency

This chapter presents case studies of two companies, one based in South Wales, UK, and the other in New South Wales, Australia. Both companies have successfully carried out incremental changes that have integrated economic aims with environmental improvements and local social sensitivity. We argue that the competitiveness of these companies is facilitated by their proactive and co-operative environmental management philosophy. A key capability underpinning the environmental success of both organisations is networking with regulators and with local community. Another is the systematic approach to human resource functions. The chapter thus raises suggestions concerning the integration of the human and ecological sustainability of corporations

Irritable Bowel Syndrome patients exhibit depressive and anxiety scores in the subsyndromal range

Irritable bowel syndrome (IBS) patients frequently experience affective disorders and psychiatric outpatients frequently meet criteria for IBS. The exact nature of this co-morbidity is not clear. 34 patients with Rome-II diagnosed IBS were recruited from a Gastroenterology clinic. Patients with social anxiety disorder (10 SSRI-remitted and 7 untreated subjects) were used as a psychiatric comparison, 28 normal subjects from our register were included as a fourth group (Volunteers). Depressive and anxiety symptoms were measured by the Beck Depression Inventory (BDI) and Spielberger Trait Anxiety Inventory (STAI), respectively. Personality traits were measured with the Swedish universities Scales of Personality (SSP). IBS subjects had BDI and STAI scores intermediate between those of volunteers and patients, despite their lack of a co-morbid psychiatric diagnosis. A principle component factor analysis of the SSP dataset corresponded closely to the solution published with other samples. ANOVA revealed significant between-group differences for 7 of the 13 SSP variables

STM and ab initio study of holmium nanowires on a Ge(111) Surface

A nanorod structure has been observed on the Ho/Ge(111) surface using scanning tunneling microscopy (STM). The rods do not require patterning of the surface or defects such as step edges in order to grow as is the case for nanorods on Si(111). At low holmium coverage the nanorods exist as isolated nanostructures while at high coverage they form a periodic 5x1 structure. We propose a structural model for the 5x1 unit cell and show using an ab initio calculation that the STM profile of our model structure compares favorably to that obtained experimentally for both filled and empty states sampling. The calculated local density of states shows that the nanorod is metallic in character.Comment: 4 pages, 12 figures (inc. subfigures). Presented at the the APS March meeting, Baltimore MD, 200

The APSIM manure module: improvements in predictability and application to laboratory studies

应用RACE方法获得斜带石斑鱼膜结合型免疫球蛋白M（membrane-bound immu-noglobulin M,mIgM）,膜结合型免疫球蛋白D（mIgD）,分泌型免疫球蛋白Z（secretory immu-noglobulin Z,sIgZ）的重链基因。斜带石斑鱼膜结合型IgM重链恒定区包含3个恒定区结构域（μ1,μ2,μ3）以及两个跨膜外显子（TM1,TM2）,TM1外显子与μ3结构域末端相连接。氨基酸序列相似性分析结果显示,斜带石斑鱼mIgM各恒定区与牙鲆mIgM恒定区相似性最高,为53%-78%。mIgD的cDNA全长为3 375 bp,开放阅读框包含3 006 bp,其恒定区由1个μ1外显子,7个δ外显子以及跨膜区组成。斜带石斑鱼IgD恒定区与鳜IgD各恒定区氨基酸序列相似性最高,δ1-δ7的相似性分别为75.5%、75.8%、65.4%、76.6%、88.1%、90.6%、82.8%,TM结构域为82.7%。sIgZ的基因结构与其他硬骨鱼类sIgZ的结构相似,包括4个外显子和3个内含子,内含子长度分别为222、129和458 bp。利用半定量PCR分别检测了这3种基因在斜带石斑鱼各器官/组织中的表达,发现mIgM在头肾、肾脏、脑、脾脏、肠、鳃、心脏和胸腺中均有表达;mIgD的mRNA在头肾、肾脏以及胸腺中有较高的表达,在肠中表达量较低;sIgZ mRNA主要分布于淋巴组织如头肾、肾及脾脏中,而在鳃、心脏和胸腺中的丰度较低