Molecular Simulation and the Aggregation of the Heavy Fractions in Crude Oils

The use of Molecular Simulation in the study of aggregates of the molecules of the heavy fractions of crude oils is reviewed. Molecular Mechanics calculations of aggregates of asphaltenes having a single large aromatic region (continental type) and others having smaller aromatic regions connected by alkyl chains (archipelago type) are discussed in terms of the molecular recognition processes present in petroleum. Stacking of the aromatic regions was the most important process in the formation of aggregates of asphaltenes of the continental type with some unfavorable contributions from its saturated rings and alkyl side chains. The steric interference of these groups limits the growth of the aggregates to a small number of molecules. The asphaltenes of the archipelago type showed more complex aggregates because some molecules act as bridges and tangling between them may occur. The interaction of the asphaltene aggregates with resin molecules was analyzed and it was found that the high selectivity for some sites of the asphaltenes explains the specificity of the resins for its own crude oil.     

Formation and regulation of lipid microdomains in cell membranes: Theory, modeling, and speculation

Compositional lipid microdomains (“lipid rafts”) in plasma membranes are believed to be important components of many cellular processes. The biophysical mechanisms by which cells regulate the size, lifetime, and spatial localization of these domains are rather poorly understood at the moment. Over the years, experimental studies of raft formation have inspired several phenomenological theories and speculations incorporating a wide variety of thermodynamic assumptions regarding lipid-lipid and lipid-protein interactions, and the potential role of active cellular processes on membrane structure. Here we critically review and discuss these theories, models, and speculations, and present our view on future directions.     

A quantum chemical investigation of structures,vibrational spectra and electron affinities of the radicals of quinone model compounds

In the present study, the first quantum chemical calculations of structures and vibrational spectra of radicals of 1,4-naphthoquinone and 2-methoxy-1,4-benzoquinone that account for electron correlation are presented. In the case of 1,4-naphthoquinone a good agreement between calculated vibrational frequencies and ¹⁸O-shifts of the 1,4-naphthoquinone radical (protonated radical anion) with experimental data of a species detected after irradiation of vitamin K₁ in solution is found. Our calculations, thus, support the previous assignment. In the case of 2-methoxy-1,4-benzoquinone we have localized the stable conformations with respect to the orientation of the methoxy group and we have determine the harmonic force fields for these structures. Our calculation suggest that, while the frequencies of the two conformers are similar, the ¹⁸O-shift of the most intensive absorptions in the spectral region between 1400 and 1700 cm^–1 of the two conformers differ significantly and might serve as a tool to distinguish between the two conformers. The applied DFT method is shown to predict electron affinities which are systematically underestimated by 10%.     

宾福德的周口店埋藏学研究与旧石器考古学理论建构

本文回顾了1985年美国考古学家路易斯·宾福德访华的背景和产生的影响,认为这次中美旧石器考古合作的失败原因是两国学者之间在认识论和范式上的巨大差异。宾福德对周口店的埋藏学思考是立足于过程考古学中程理论和他自己的埋藏学探索的基础之上,并体现在他的《纽纳缪特民族考古学》和《骨骼：古代人类与现代之谜》两本著作中。宾福德中程理论和参考框架建设为我们提供了一种启示和借鉴,有助于中国旧石器考古学努力构建和完善自己的考古学理论框架。这种框架需要重视材料的分析和归纳,提出研究的问题和解决的办法,然后根据埋藏学和动物考古学排除遗址形成过程中的自然改造因素,提炼人类行为的信息。最后从民族考古学类比的参考框架来达到重建文化历史、人类生存方式和文化变迁的三大目标。     

Viewing brain processes as Critical State Transitions across levels of organization: Neural events in Cognition and Consciousness,and general principles

In this theoretical and speculative essay, I propose that insights into certain aspects of neural system functions can be gained from viewing brain function in terms of the branch of Statistical Mechanics currently referred to as “Modern Critical Theory” [Stanley, H.E., 1987. Introduction to Phase Transitions and Critical Phenomena. Oxford University Press; Marro, J., Dickman, R., 1999. Nonequilibrium Phase Transitions in Lattice Models. Cambridge University Press, Cambridge, UK]. The application of this framework is here explored in two stages: in the first place, its principles are applied to state transitions in global brain dynamics, with benchmarks of Cognitive Neuroscience providing the relevant empirical reference points. The second stage generalizes to suggest in more detail how the same principles could also apply to the relation between other levels of the structural-functional hierarchy of the nervous system and between neural assemblies. In this view, state transitions resulting from the processing at one level are the input to the next, in the image of a ‘bucket brigade’, with the content of each bucket being passed on along the chain, after having undergone a state transition. The unique features of a process of this kind will be discussed and illustrated.     

Quinean social skills: empirical evidence from eye-gaze against information encapsulation

Since social skills are highly significant to the evolutionary success of humans, we should expect these skills to be efficient and reliable. For many Evolutionary Psychologists efficiency entails encapsulation: the only way to get an efficient system is via information encapsulation. But encapsulation reduces reliability in opaque epistemic domains. And the social domain is darkly opaque: people lie and cheat, and deliberately hide their intentions and deceptions. Modest modularity [Currie and Sterelny (2000) Philos Q 50:145–160] attempts to combine efficiency and reliability. Reliability is obtained by placing social skills in un-encapsulated central cognition; efficiency by having the social system sensitive to encapsulated socially tagged cues. In this paper, I argue that this approach fails. I focus on eye-gaze as a plausible example of a socially significant encapsulated cue. I demonstrate contra modest modularity that eye-gaze is subject to influence from central cognition.

Educational Malpractice: The Impact of Including Creationism in High School Biology Courses

College students whose recollections of their high school biology courses included creationism were significantly more likely to invoke creationism-based answers on questions derived from the Material Acceptance of the Theory of Evolution (MATE) instrument than were students whose recollections of their high school biology courses included evolution but not creationism. On average, students who were taught neither evolution nor creationism in their high school biology courses exhibited intermediary responses on the MATE instrument. These results suggest that (1) high school teachers’ treatments of evolution and creationism have a lasting impact and (2) the inclusion of creationism in high school biology courses increases the probability that students accept creationism and reject evolution when they arrive at college. These results are discussed relative to the impact of high school biology courses on students’ subsequent acceptance of evolution and creationism.     

高阶Boltzmann机的平均场理论学习算法

用统计力学中的平均场理论及模拟退火技术,将一般高阶神经网络及玻尔兹曼机的优点结合在一起,以不同于文献［２］的方法,推导出高阶玻尔兹曼机的驰豫动力学的确定性方程和平均场理论学习算法。二者皆便于ＶＬＳＩ实现,且学习算法省去很多ＣＰＵ时间,对二维镜像对称问题及Ｔ－问题的计算机仿真结果表明三阶玻尔兹曼机的平均场理论学习算法是正确的,且性能较二阶玻尔兹曼机好。     

Effect of gametic disequilibrium on selection in an autotetraploid population

Summary The effects of a gametic disequilibrium (DSE) in an autotetraploid population on response to selection as measured by the covariance of selection were investigated. The theoretical responses were calculated for mass selection [Mass (1)] and half-sib progeny test selection (HSPT) in a two-allele (B and b), single locus, autotetraploid population. The complexity of calculations precluded analytical expressions for the covariances so numerical analysis was used assuming the following genetic models: monoplex dominance, partial monoplex dominance, duplex dominance, partial duplex dominance, and additive gene action.The results indicated the DSE could greatly affect the covariance of selection. For a constant allele frequency the DSE might double the covariance expected with selection in a population at random mating equilibrium (RME) of gametes, but in other instances approach zero. For all genetic models and the two breeding methods investigated the covariance of selection was always increased when the frequency of BB gamete exceeded p² (where p is frequency of allele B) and decreased when the frequency of BB gamete was less than p². The possible incorporation of this information into a long term breeding program and some other ramifications were briefly discussed.With the DSE the covariances of selection with HSPT and Mass (1) had a proportionality of 1:2, respectively, with the additive genetic model, but this relationship rarely occurred for other genetic models. The deviations from this ratio were not large in comparison to differences between selection in populations in DSE and RME.Cooperative investigations of the Alfalfa Production Research Unit, United State Department of Agriculture, Agricultural Research Service, and the Nevada Agricultural Experiment Station, Reno, Nevada. Paper No. 512. Scientific Journal Series, Nevada Agricultural Experiment Station