How to Mix Molecules with Mathematics

In this paper we develop two methods to calculate thermodynamic properties of mixtures. Starting point are the basic assumptions that also form the basis for the COSMO-RS model. In this approach, the individual molecules are represented by their geometrical shape with an electrical charge density on their surfaces. Next, the surface is split up into surface segments each with its own charge. In COSMO-RS a strong reduction is introduced by treating the segments as if they are completely independent. In the present study we take into account that the coupling between two patches is essentially dependent on the charge distribution on neighboring segments and on the local geometrical structure of the surface. Two approaches are followed. The first one points out how the model equations, which comprise the optimization of the entropy and conservation of internal energy, can efficiently be solved in general, thus also if the dependency between segments and the local geometry is included in the expression for the coupling energy between segments. In the second method the configuration with maximal entropy and prescribed energy is sought via simulation. Successive molecular configurations of the mixture are simulated and updated via a genetic algorithm to optimize the entropy. The second method is more time consuming but very general

A Zeeman Slower based on magnetic dipoles

A transverse Zeeman slower composed of an array of compact discrete neodymium magnets is considered. A simple and precise model of such a slower based on magnetic dipoles is developed. The theory of a general Zeeman slower is modified to include spatial nonuniformity of the slowing laser beam intensity due to its convergence and absorption by slowed atoms. The slower needs no high currents or water cooling and the spatial distribution of its magnetic field can be adjusted. In addition the slower provides a possibility to cool the slowed atoms transversally along the whole length of the slower. Such a slower would be ideal for transportable optical atomic clocks and their future applications in space physics.Comment: 17 pages, 9 figure

Rotational deformities after femoral shaft fractures in childhood: A retrospective study 27-32 years after the accident

Fifty femoral shaft fractures sustained in childhood and for the most part treated conservatively were studied in retrospect 27-32 years after the accident, with special reference to rotational deformity. Femoral rotation was measured by means of so-called anteversion X-rays according to Dunn-Rippstein, and the same radiological examination was carried out in a control group of 100 adult volunteers. the L/R differences in femoral rotation were studied in the patient group in comparison with the control group. Persistent rotational dislocation was found in only one case, and had had no demonstrable untoward consequences. the established view that rotational dislocation is incapable of spontaneous correction is refuted with the aid of clinical and experimental data from the literature and personal observations. It is concluded that, in the patients studied, good results have been obtained by the conventional traction methods of Bryant and Russel. the use of the so-called Weber Bock to replace these methods is therefore not recommended

Higher levels of CO2 during late incubation alter the hatch time of chicken embryos

status: publishe

Person-Specific Non-shared Environmental Influences in Intra-individual Variability : A Preliminary Case of Daily School Feelings in Monozygotic Twins

Most behavioural genetic studies focus on genetic and environmental influences on inter-individual phenotypic differences at the population level. The growing collection of intensive longitudinal data in social and behavioural science offers a unique opportunity to examine genetic and environmental influences on intra-individual phenotypic variability at the individual level. The current study introduces a novel idiographic approach and one novel method to investigate genetic and environmental influences on intra-individual variability by a simple empirical demonstration. Person-specific non-shared environmental influences on intra-individual variability of daily school feelings were estimated using time series data from twenty-one pairs of monozygotic twins (age = 10 years, 16 female pairs) over two consecutive weeks. Results showed substantial inter-individual heterogeneity in person-specific non-shared environmental influences. The current study represents a first step in investigating environmental influences on intra-individual variability with an idiographic approach, and provides implications for future behavioural genetic studies to examine developmental processes from a microscopic angle

Automated Feature Mining for Two-Dimensional Liquid Chromatography Applied to Polymers Enabled by Mass Remainder Analysis

A fast algorithm for automated feature mining of synthetic (industrial) homopolymers or perfectly alternating copolymers was developed. Comprehensive two-dimensional liquid chromatography-mass spectrometry data (LC × LC-MS) was utilized, undergoing four distinct parts within the algorithm. Initially, the data is reduced by selecting regions of interest within the data. Then, all regions of interest are clustered on the time and mass-to-charge domain to obtain isotopic distributions. Afterward, single-value clusters and background signals are removed from the data structure. In the second part of the algorithm, the isotopic distributions are employed to define the charge state of the polymeric units and the charge-state reduced masses of the units are calculated. In the third part, the mass of the repeating unit (i.e., the monomer) is automatically selected by comparing all mass differences within the data structure. Using the mass of the repeating unit, mass remainder analysis can be performed on the data. This results in groups sharing the same end-group compositions. Lastly, combining information from the clustering step in the first part and the mass remainder analysis results in the creation of compositional series, which are mapped on the chromatogram. Series with similar chromatographic behavior are separated in the mass-remainder domain, whereas series with an overlapping mass remainder are separated in the chromatographic domain. These series were extracted within a calculation time of 3 min. The false positives were then assessed within a reasonable time. The algorithm is verified with LC × LC-MS data of an industrial hexahydrophthalic anhydride-derivatized propylene glycol-terephthalic acid copolyester. Afterward, a chemical structure proposal has been made for each compositional series found within the data