Vibrational spectroscopic study of multianion mineral clinotyrolite Ca2Cu9[(As,S)O4]4(OH)10•10(H2O)

The molecular structure of the mixed anion mineral Clinotyrolite Ca2Cu9[(As,S)O4]4(OH)10•10(H2O) has been determined by the combination of Raman and infrared spectroscopy. Characteristic bands associated with arsenate, sulphate and hydroxyl units are identified. Broad bands in the OH stretching region are observed and are resolved into component bands. Estimates of hydrogen bond distances were made using a Libowitzky function and both short and long hydrogen bonds are identified. Two intense Raman bands at 842 and ~796 cm-1 are assigned to the ν1 (AsO4)3- symmetric stretching and ν3 (AsO4)3- antisymmetric stretching modes. The comparatively sharp Raman band at 980 cm-1 is assigned to the ν1 (SO4)2- symmetric stretching mode and a broad Raman spectral profile centred upon 1100 cm-1 is attributed to the ν3 (SO4)2- antisymmetric stretching mode.

Monte Carlo modeling of a 4 mm conical collimator for a Novalis Tx Linear Accelerator

The work presented in this poster outlines the steps taken to model a 4 mm conical collimator (BrainLab, Germany) on a Novalis Tx linear accelerator (Varian, Palo Alto, USA) capable of producing a 6MV photon beam for treatment of Stereotactic Radiosurgery (SRS) patients. The verification of this model was performed by measurements in liquid water and in virtual water. The measurements involved scanning depth dose and profiles in a water tank plus measurement of output factors in virtual water using Gafchromic® EBT3 film.

Bis(benzylaminium) 4,5-dichlorobenzene-1,2-dicarboxylate monohydrate

In the structure of the title salt 2C7H10N+.C8H2Cl2O4(2-) .H2O the two benzylaminium anions have different conformations, one being essentially planar the other having the side-chain rotated out of the benzene plane (minimum ring to side-chain C-C-C-N torsion angles = -3.6(6) and 50.1(5)\%, respectively). In the 4,5-dichlorophthalate dianion the carboxyl groups make ihedral angles of 23.0(2) and 76.5(2)\% with the benzene ring. Aminium N-H...O and water O-H...O hydrogen-bonding associations with carboxyl O-atom acceptors give a two-dimensional duplex sheet structure which extends along the (011) plane. Weak pi-pi interactions are also present between the benzene ring and one of the cation rings [minimum ring centroid separation = 3.749(3)Ang.

Raman spectroscopy of the borate mineral ameghinite NaB3O3(OH)4

The molecular structure of the sodium borate mineral ameghinite NaB3O3(OH)4 has been determined by the use of vibrational spectroscopy. The crystal structure consists of isolated [B3O3(OH)4]- units formed by one tetrahedron and two triangles. H bonds and Na atoms link these polyanions to form a 3-dimensional framework. The Raman spectrum is dominated by an intense band at 1027 cm-1, attributed to BO stretching vibrations of both the trigonal and tetrahedral boron. A series of Raman bands at 1213, 1245 and 1281cm-1 are ascribed to BOH in-plane bending modes. The infrared spectra are characterized by strong overlap of broad multiple bands. An intense Raman band found at 620 cm-1 is attributed to the bending modes of trigonal and tetrahedral boron. Multiple Raman bands in the OH stretching region are observed at 3206, 3249 and 3385 cm-1. Raman spectroscopy coupled with infrared spectroscopy has enabled aspects about the molecular structure of the borate mineral ameghinite to be assessed.

Big-five personality factors affecting driving behaviours

The factors affecting driving behaviors are various and interact simultaneously. Therefore, study of their correlations affecting on driving behaviors is of interest. This paper reports a questionnaire survey in China, focusing on the effect of Big-Five factors on speeding, drink driving, and distracted driving while Akers' social learning theory and Homel's deterrence theory were applied. The results showed that personalities had significant effect on speeding and drink driving; social factors had significant effect on speeding and distracted driving; deterrence had significant effect on speeding and drink driving; however, social learning theory did not contribute to drink driving; deterrence did not affect distracted driving. The results were discussed along with the limitation of this study.

Big-five personality factors affecting pedestrian crossing behaviours

Human personality is an important component of psychological factors affecting pedestrian crossing. This paper reports a questionnaire survey on the effects of pedestrian personalities (including neuroticism, extraversion, openness, agreeableness and conscientiousness) on pedestrian violation in China. 675 feedbacks were obtained, of which 535 samples were valid for analysis. The results of the hierarchical regression analysis showed that educational level had significant effect on violation; agreeableness had significant effect on violation, conditional compliance and unconditional compliance; consciousness had significant effect on violation and conditional compliance; extraversion had significant effect on unconditional compliance; neuroticism had significant effect on violation; educational level had significant effect on violation. The results implied that psychological measures played a very important role in pedestrian safety.

Determining the optimal proportion of design in design-build request for proposals (RFPs)

The design-build (DB) system is a popular and effective delivery method of construction projects worldwide. After owners decide to procure their projects through the DB system, they may wish to determine the optimal proportion of design to be provided in the DB request for proposals (RFPs), which serve as solicitations for design-builders and describe the scope of work. However, this presents difficulties to DB owners and there is little, if any, systematic research in this area. This paper reports on an empirical study in the USA entailing both an online questionnaire survey and Delphi survey to identify and evaluate the factors influencing owners’ decisions in determining the proportion of design to include in DB RFPs. Eleven factors are identified, i.e. (1) clarity of project scope; (2) applicability of performance specifications; (3) desire for design innovation; (4) site constraints; (5) availability of competent design-builders; (6) project control requirements; (7) user group involvement level; (8) third party requirements; (9) owner experience with DB; (10) project complexity; and (11) schedule constraints. A statistically significant agreement on the eleven factors was also obtained from the (mainly non-owner) Delphi experts. Although some of the experts hold different opinions on how these factors affect the proportion of design, these findings furnish various stakeholders with a better understanding of the delivery process of DB projects and the appropriate provision of project information in DB RFPs. As the result is mainly industry opinion concerning the optimal proportion of design, in addition and for completeness, future studies should be conducted to obtain a big picture of the optimal proportion of design by means of seeking owners’ inputs.

Molecular structure of the mineral svanbergite SrAl3(PO 4,SO4)2(OH)6 - A vibrational spectroscopic study

The mineral svanbergite SrAl 3(PO 4,SO 4) 2(OH) 6 is a hydroxy phosphate-sulphate mineral belonging to the beudantite subgroup of alunites and has been characterised by vibrational spectroscopy. Bands at various wavenumbers were assigned to the different vibrational modes of svanbergite, which were then associated with the structure of the mineral. Bands were primarily assigned to phosphate and sulphate stretching and bending modes. Two symmetric stretching modes for both phosphate and sulphate supported the concept of non-equivalent phosphate and sulphate units in the mineral structure. Bands in the OH stretching region enabled hydrogen bond distances to be calculated. Comparison of the hydrogen bond distances and the calculated hydrogen bond distances from the structure models indicates that hydrogen bonding in svanbergite occurs between the two OH units rather than OH to SO42- units.

Absence of intersystem crossing in 1,4-didehydrobenzene

The rate of singlet-to-triplet intersystem crossing in 1,4-didehydrobenzene (the biradical produced as a reactive intermediate in the thermal cycloaromatization of enediynes), cannot be increased by the application of an external magnetic field. The rate of product formation and the distribution of stable products of 2,3-di-n-propyl-1,4-didehydrobenzene thermolysis is unchanged at magnetic flux densities in the range 0–2000 G and at 66 000 G. Similarly, the rate of thermolysis of an unsymmetrical enediyne is insensitive to magnetic field flux in the same range. This finding precludes the modulation of enediyne reaction rates in pharmaceutical and synthetic pursuits.

1,1,1-Trichloro-2,2-bis(4-iodophenyl)ethane

In the structure of the title compound C14H9Cl3I2, which is the p-iodophenyl analogue of the insecticide DDT [1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane], isomorphism between the two compounds has been confirmed. In the molecule the dihedral angle between the planes of the two phenyl rings is 65.8(4)deg. which compares with 64.7(7)deg. in DDT.