A hierarchical approach to simulate the packing density of particle mixtures on a computer

In many fields of materials science it is important to know how densely a particle mixture can be packed. The “packing density” is the ratio of the particle volume and the volume of the surrounding container needed for a random close packing of the particles. We present a method for estimating the packing density for spherical particles based on computer simulations only, i.e. without the need for additional experiments. Our method is particularly suited for particle mixtures with an extremely wide range of particle diameters as they occur e.g. in modern concrete mixtures. A single representative sample from such mixtures would be much larger than can be handled on present standard computers. In our hierarchical approach the diameter range is therefore divided into smaller intervals. Samples from these limited diameter intervals are drawn and their packing density is estimated from a simulated packing. The results are used to “fill” the interstices in the sample from the next larger particle interval. To account for the interaction between particles of different sizes we include larger particles into the sample of smaller ones. The larger ones act as part of the boundary during the packing. Thus we obtain more realistic estimates of how dense a fraction of particles can be packed within the whole mixture. The focus of this paper is on the divide-and-conquer approach and on how the simulation results from the fractions can be collected into an overall estimate of the packing density. We do not go into details of the simulation technique for the single packing. We compare our results to some experimental data to show that our method works at least as good as the classical analytical models like CPM without the need for any experiments.     

The effect of difference oriented communication on the subjective validity of an in-group norm: Doc can treat the group.

The subjective group dynamics model predicts that in-group deviants who violate in-group norms that differentiate between the in-group and the out-group threaten the in-group's public image and its sense of validity. Previous research has shown that, to reduce this threat, group members attempt to symbolically marginalize in-group deviants through negative evaluation. In the current study (N = 107), the effect of another form of symbolic marginalization (difference oriented communication) is investigated. The findings support the subjective group dynamics model by showing that group members whose communications to deviants highlighted differences experienced a subsequent increase in subjective validity of in-group norms. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Surface Chemical Characterization of Ceramic Materials: Adsorption and Degradation of 3,6,9-Trioxadecanoic Acid on Nano-ZrO2

This paper deals with the specific interaction of the dispersant 3,6,9-trioxadecanoic acid (TODA) with nano-ZrO₂ surfaces. Special interest was directed towards degradation behavior of the adsorbates and its influence on dispersant capabilities of TODA regarding stabilization of ethanolic nano-ZrO₂ suspensions. ZrO₂ adsorption sites and the adsorbates formed are examined by diffuse reflectance infrared Fourier transform spectroscopy, thermal analysis, ¹H-, and ¹³C-cross polarization magic angle spinning solid-state nuclear magnetic resonance spectroscopy. ¹H as well as ¹³C-chemical shifts and the configurations of the corresponding adsorbed TODA species on zirconia sites are predicted by means of density functional theory quantum chemical calculations for supporting the interpretation of the experimental spectral data obtained. This work shows that combination of analytical and theoretical methods is an effective approach characterizing surface chemical properties of ceramic materials, determining sorption properties of organic process additives, investigating correspondent elementary and degradation reactions as well as clarifying cause-effect relationships in ceramic processes.     

Automated targeting for inter-plant water integration

Apart from in-plant water recovery, inter-plant water integration (IPWI) offers another promising mean for the reduction of fresh water and wastewater flowrates for process plants. This paper extends the automated targeting technique that was developed for single water network into IPWI. This optimisation-based technique is based on the concept of pinch analysis, which enables the setting of various network targets prior to detailed design. The automated targeting technique is formulated as a linear programming model for which global optimum is guaranteed. The proposed technique is demonstrated using several industrial and literature examples.     

Brian Mullen (1955-2006).

Presents an obituary for Brian Mullen. In a field that values empirical precedent and established paradigms, Brian Mullen's career was one of passion and originality. He was motivated by pure intellectual curiosity; the recognition he received for his pioneering work in archival methodology, meta-analysis, and group processes and relations was secondary. His contributions to the field of social psychology were unique and will be enduring. His 1985 book with Robert Rosenthal, BASIC Meta-Analysis: Procedures and Programs, is a classic. In 2006, he was identified as the 15th most cited scholar in social psychology textbooks. Brian died of cancer on May 4, 2006. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Scope and Limitations of Palladium‐Catalyzed Cross‐Coupling Reactions with Organogold Compounds

Five different alkenylgold(I) phosphane complexes were prepared and then investigated in [1,1′‐bis(diphenylphosphino)ferrocene]palladium(II) dichloride‐catalyzed cross‐coupling reactions with different aryl halides, heterocyclic halides, an alkenyl halide, an alkynyl halide, allylic substrates, benzyl bromide and an acid chloride. With regard to the halides, the iodides were highly reactive, bromides or chlorides gave significantly reduced yields or failed, allylic acetates failed, too. The cross‐coupling partners contained a number of different functional groups, while free carboxylic acids did not deliver cross‐coupling products and o,o‐disubstituted arenes failed as well, a broad range of other functional groups like nitro groups, nitrile groups, ester groups, α,β‐unsaturated ester groups and lactones, aldehydes, alkoxy groups, pyridyl groups, thienyl groups, unprotected phenols and anilines, even aryl azides were tolerated. The structures of one alkenylgold(I) species and of four of the cross‐coupling products were proved by crystal structure analyses.     

Metacognition in motor learning.

Research on judgments of verbal learning has demonstrated that participants' judgments are unreliable and often overconfident. The authors studied judgments of perceptual-motor learning. Participants learned 3 keystroke patterns on the number pad of a computer, each requiring that a different sequence of keys be struck in a different total movement time. Practice trials on each pattern were either blocked or randomly interleaved with trials on the other patterns, and each participant was asked, periodically, to predict his or her performance on a 24-hr test. Consistent with earlier findings, blocked practice enhanced acquisition but harmed retention. Participants, though, predicted better performance given blocked practice. These results augment research on judgments of verbal learning and suggest that humans, at their peril, interpret current ease of access to a perceptual-motor skill as a valid index of learning. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

REFORMING OF N-OCTANE ON A Pt/Al2O 3 CATALYST. 1. PRODUCT DISTRIBUTION AND KINETIC ANALYSIS.

The conversion of n-octane on Pt/Al₂O₃ catalyst to hydrocracked products, isooctane, ethylbenzene, o-,p-,m-xylene and toluene was investigated in hydrogen in a Berty CSTR at three different partial pressures of n-octane, 101·325 KPa total pressure, temperatures between 400°C-460°C and W/F values up to 0·33gmincm^-3. The hydrocracked products were the most predominant. Of the other products, isooctane was present in the highest yield. A sequence of elementary steps based on the suggested reaction network of Ako and Susu (1986) was found to predict the experimental conversion-W/F data with the conversion of adsorbed isooctane to adsorbed o-xylene as the rate determining step. The activation energies for the forward and backward reactions of this step were determined to be 21·2 and 14·3 Kcal/gmol, respectively.