Computational Analysis of the Solid-State and Solvation Properties of Carbamazepine in Relation to its Polymorphism

The solvent-dependent polymorphism of the active pharmaceutical ingredient (API) carbamazepine is interpreted from calculations of the solid-state and API-solvent intermolecular interactions. These simulations suggested that apolar solute-solute interactions could be disrupted by apolar solvents. In contrast, the polar solute-solute interactions were found to be easily disrupted by polar and protic solvents. This is consistent with experimental observations that the crystallization of the metastable form II is more dominant in apolar solvents. The Mercury program remains the gold standard in terms of usability; however, further expansion into more complex simulation techniques could make this package of even greater use in pharmaceutical manufacturing workflows.     

Influence of HMTA ligand in MMA AGET ATRP emulsion polymerization

Interactions of hexamethylenetetramine ligand in atom transfer radical polymerization initiated by activator generated by electron transfer were studied. Polymerization of methyl methacrylate was done using two-step experimental procedure in 2 L emulsion batch reactor at 50, 60, and 80°C. The selection of reactant ratios was quite challenging for a reactor of this size. Replicate runs were conducted for data reproducibility purpose. Gravimetry method and gel permeation chromatography were used to determine monomer conversion, Mn, and PDI of polymer samples. PMMA produced was also characterized by means of dynamic light scattering, Fourier-transform infrared spectroscopy and nuclear Magnetic Resonance spectroscopy. Results showed high monomer conversion up to 93% and Mn ranging 243–274 kg/mol with PDI from 1.45 to 1.60. Besides, combining HMTA with sodium dodecyl sulfate, an anionic surfactant, a well-controlled polymer with a lower Mn of 201 kg/mol and PDI of 1.56 was obtained in 3 hr reaction time.     

Research on the overall architecture of Internet of Things middleware for intelligent industrial parks

With the continuous development of the Internet of Things technology and the proposal of “Made in China 2025”, the construction of IoT applicat     

Impact on the photothermal emission from single wall nanotubes by some alkali halide salts

We demonstrate that alkali-halide salts, particularly potassium bromide, can reduce the photothermal emission (PTE) from single walled carbon nanotubes (SWNT). PTE is a prominent spectral feature in Raman spectroscopy when a near infrared laser is used to analyze a dark colored sample. We subsequently show that trapping salts inside SWNT and coating SWNT with the salt has a more pronounced impact on not only reducing PTE, but also enhancing the intensity of the Raman spectral features. The effect, which we have called nanotube enhanced Raman spectroscopy (NERS), has differences and similarities to the widely studied surface enhanced Raman spectroscopy (SERS).     

The extended quadratic residue code is the only (48,24,12) self-dual doubly-even code

An extremal self-dual doubly-even binary (n,k,d) code has a minimum weight d=4/spl lfloor/n/24/spl rfloor/+4. Of such codes with length divisible by 24, the Golay code is the only (24,12,8) code, the extended quadratic residue code is the only known (48,24,12) code, and there is no known (72,36,16) code. One may partition the search for a (48,24,12) self-dual doubly-even code into three cases. A previous search assuming one of the cases found only the extended quadratic residue code. We examine the remaining two cases. Separate searches assuming each of the remaining cases found no codes and thus the extended quadratic residue code is the only doubly-even self-dual (48,24,12) code.     

Flammenpyrolytische Silikatbeschichtung bei Normaldruck als Alternative zu Vakuumverfahren. Combustion CVD of silica as an alternative method to vakuum treatment

In advancement of Pyrosil®‐technology a new kind of precursor delivery was developed, build and tested on real substrates. A Lab‐demonstrator was build to demonstrate the resources of the technology.     

Measuring College Students' Motives for Playing Drinking Games.

Students may choose to play drinking games not only for reasons related to alcohol consumption but also because of incentives related to other aspects of play (competition, fun, interpersonal dominance, etc.). College students (120 men and 167 women) completed measures of motives for playing (based on T. J. Johnson, S. Hamilton, & V. L. Sheets, 1999) and consequences of playing drinking games. Exploratory principal-components analysis identified 8 reasons for playing. Men and women differed in their endorsement of the factors. Motives for play directly predicted consequences of play independently of alcohol consumption. Specific motives predicted specific types of consequences. In multiple regression analyses, Conformity motives were negatively related to consequences and may represent a form of protective motive. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Thermomechanical finite-element model of shell behavior in continuous casting of steel

A coupled finite-element model, CON2D, has been developed to simulate temperature, stress, and shape development during the continuous casting of steel, both in and below the mold. The model simulates a transverse section of the strand in generalized plane strain as it moves down at the casting speed. It includes the effects of heat conduction, solidification, nonuniform superheat dissipation due to turbulent fluid flow, mutual dependence of the heat transfer and shrinkage on the size of the interfacial gap, the taper of the mold wall, and the thermal distortion of the mold. The stress model features an elastic-viscoplastic creep constitutive equation that accounts for the different responses of the liquid, semisolid, delta-ferrite, and austenite phases. Functions depending on temperature and composition are employed for properties such as thermal linear expansion. A contact algorithm is used to prevent penetration of the shell into the mold wall due to the internal liquid pressure. An efficient two-step algorithm is used to integrate these highly nonlinear equations. The model is validated with an analytical solution for both temperature and stress in a solidifying slab. It is applied to simulate continuous casting of a 120 mm billet and compares favorably with plant measurements of mold wall temperature, total heat removal, and shell thickness, including thinning of the corner. The model is ready to investigate issues in continuous casting such as mold taper optimization, minimum shell thickness to avoid breakouts, and maximum casting speed to avoid hot-tear crack formation due to submold bulging.     

Using an integrated process of data and modeling in HRA

The paper describes an approach taken to estimate the probabilities of failure associated with various railroad tasks to prevent accidents (principally collisions and derailments). These probabilities were estimated using an expert elicitation process that used partially relevant data available from a variety of databases and that were filtered and scaled to make them more directly relevant to the analyses being performed. Extensive qualitative studies were performed prior to the elicitation process to identify relevant contexts under which the tasks can be performed.     

Mining constrained gradients in large databases

Many data analysis tasks can be viewed as search or mining in a multidimensional space (MDS). In such MDSs, dimensions capture potentially important factors for given applications, and cells represent combinations of values for the factors. To systematically analyze data in MDS, an interesting notion, called "cubegrade" was recently introduced by Imielinski et al. [2002], which focuses on the notable changes in measures in MDS by comparing a cell (which we refer to as probe cell) with its gradient cells, namely, its ancestors, descendants, and siblings. We call such queries gradient analysis queries (GQs). Since an MDS can contain billions of cells, it is important to answer GQs efficiently. We focus on developing efficient methods for mining GQs constrained by certain (weakly) antimonotone constraints. Instead of conducting an independent gradient-cell search once per probe cell, which is inefficient due to much repeated work, we propose an efficient algorithm, LiveSet-Driven. This algorithm finds all good gradient-probe cell pairs in one search pass. It utilizes measure-value analysis and dimension-match analysis in a set-oriented manner, to achieve bidirectional pruning between the sets of hopeful probe cells and of hopeful gradient cells. Moreover, it adopts a hypertree structure and an H-cubing method to compress data and to maximize sharing of computation. Our performance study shows that this algorithm is efficient and scalable. In addition to data cubes, we extend our study to another important scenario: mining constrained gradients in transactional databases where each item is associated with some measures such as price. Such transactional databases can be viewed as sparse MDSs where items represent dimensions, although they have significantly different characteristics than data cubes. We outline efficient mining methods for this problem.