Crystal Structure, Ultraviolet Spectrum, and Electronic Structure of a Strongly Twisted Push-Pull Ethylene, approaching an Amidinium-Vinylogous Dithioate Zwitterion

The crystal structure of 1,3-di benzyl -2 - (4,4-dimet hyl- 2,5- bist hioxocyclo hexylidene) imidazolidine (2) shows a twist of 80.8(5)' about the inter-ring bond, which has a length of 1.482(6) A. The near orthogonality of the donor and acceptor parts of this formal push-pull ethylene makes the structure approach that of a zwitterion, as evidenced by bond lengths indicating strong electron delocalization. The acceptor part approaches a vinylogous dithioate structure, the donor part an amidinium system. The U.V. spectrum shows an n + R and a R + R transition, at 51 1 and 41 7.5 nm, respectively; according to CNDO/S calculations these are located entirely in the [S-C-C-C-SI- part. Two bands at shorter wavelength are ascribed to transitions from combinations of the lone-pair orbitals on the sulphur atoms to a n* orbital in the [N-C-N] + part; this is facilitated by the near perpendicularity of the two parts of the molecule.

Is Human-X Chromosome Inactivation A Sex-Determining Device

The evolutionary function of X chromosome inactivation is thought to be dosage compensation. However, there is, at present, little evidence to suggest that most X chromosome-linked genes require such compensation. Another view--that X chromosome inactivation may be related to sex determination--is examined here. Consider a hypothetical DNA sequence regulating a major structural gene concerned with the determination of maleness. If this regulatory sequence occurs in both X and Y chromosomes and if its copy number in the Y chromosome is significantly greater than in the X chromosome, then the male-determining properties of the Y chromosome could be attributed to this higher copy number. On the other hand, if the Y chromosome has the same copy number of this sequence as the X chromosome, it is difficult to see how determination of two sexes would occur under such circumstances because XX and XY genomes would then be indistinguishable in this regard. Such a situation seems to occur in the human species with respect to the banded krait minor satellite, a repetitious DNA sequence associated with sex determination. This apparent difficulty may be resolved if X chromosome inactivation renders regulatory as well as structural genes nonfunctional and thereby brings about a significant reduction in the effective copy number of X chromosome-linked DNA sequences concerned with sex determination. It is suggested that X chromosome inactivation brings about, in this manner, a critical inequality between XX and XY embryos and that sex determination in humans is a consequence of this inequality. An analogous situation appears to exist in certain insects in which inactivation of a haploid set of chromosomes (and presumably, therefore, a 50% reduction in the effective copy number of most genes) is associated with maleness. If this line of reasoning is correct, it would suggest that sex determination may be the primary function of X chromosome inactivation.

Study of Structural Stability and Electronic Structure of Nonstoichiometric CdS Nano Clusters from First Principles

Structural stability of small sized nonstoichiometric CdS nano clusters between zincblende and wurtzite structures has been investigated using first-principles density functional calculations. Our study shows that the relative stability of these two structures depends sensitively on whether the surface is S-terminated or Cd-terminated. The associated band gap also exhibits non-monotonic behavior as a function of cluster size. Our findings may shed light on contradictory reports of experimentally observed structures of CdS nano clusters found in the literature.

Simple period timing device for laser Doppler signals

A period timing device suitable for processing laser Doppler anemometer signals has been described here. The important features of this instrument are: it is inexpensive, simple to operate, and easy to fabricate. When the concentration of scattering particles is low the Doppler signal is in the form of a burst and the Doppler frequency is measured by timing the zero crossings of the signal. But the presence of noise calls for the use of validation criterion, and a 5–8 cycles comparison has been used in this instrument. Validation criterion requires the differential count between the 5 and 8 cycles to be multiplied by predetermined numbers that prescribe the accuracy of measurement. By choosing these numbers to be binary numbers, much simplification in circuit design has been accomplished since this permits the use of shift registers for multiplication. Validation accuracies of 1.6%, 3.2%, 6.3%, and 12.5% are possible with this device. The design presented here is for a 16-bit processor and uses TTL components. By substituting Schottky barrier TTLs the clock frequency can be increased from about 10 to 30 MHz resulting in an extension in the range of the instrument. Review of Scientific Instruments is copyrighted by The American Institute of Physics.

A field investigation of a modified intravaginal progesterone releasing device and oestradiol benzoate based ovulation synchronisation protocol designed for fixed-time artificial insemination of Brahman heifers

Pregnancy rates (PR) to fixed-time AI (FTAI) in Brahman heifers were compared after treatment with a traditional oestradiol-based protocol (OPO-8) or a modified protocol (OPO-6) where the duration of intravaginal progesterone releasing device (IPRD) was reduced from 8 to 6 days, and the interval from IPRD removal to oestradiol benzoate (ODB) was increased from 24 to 36 h. Rising 2 yo heifers on Farm A: (n = 238 and n = 215; two consecutive days AI); B (n = 271); and C (n = 393) were allocated to OPO-8 or OPO-6. An IPRD was inserted and 1 mg ODB i.m. on Day 0 for OPO-8 heifers and Day 2 for OPO-6 heifers. On Day 8, the IPRD was removed and 500 μg cloprostenol i.m. At 24 h, for OPO-8 heifers, and 36 h, for OPO-6 heifers, post IPRD removal all heifers received 1 mg ODB i.m. FTAI was conducted at 54 and 72 h post IPRD removal for OPO-8 and OPO-6 heifers. At Farm A, OPO-6 heifers, AI on the second day, the PR was 52.4 to FTAI (P = 0.024) compared to 36.8 for OPO-8 heifers. However, no differences were found between OPO-8 and OPO-6 protocols at Farm A (first day of AI) (39.9 vs. 35.7), or Farms B (26.2 vs. 35.4) and C (43.2 vs. 40.3). Presence of a corpus luteum at IPRD insertion affected PR to FTAI (43.9 vs. 28.8; P < 0.001). This study has shown that the modified ovulation synchronisation protocol OPO-6 may be a viable alternative to the OPO-8 protocol for FTAI in B. indicus heifers.

Metal complexes of thiophene 2-thiocarboxamide. Proton and 13C NMR, IR and electronic spectral studies

The complexes of thiophene 2-thiocarboxamide (TTCA) with some metal chlorides and bromides [M = Ni(II), Zn(II), Cd(II), Hg(II) and Cu(I)] are described. Elemental analyses, magnetic susceptibilities and conductance studies, electronic, IR, proton and 13C magnetic resonance spectra are reported. The results suggest exclusive coordination of TTCA through the thiocarbonyl sulfur. The influence of the thiophene ring on the donor properties of the thioamide are discussed.

Design challenges for electronic medication administration record systems in residential aged care facilities: A formative evaluation

Introduction Electronic medication administration record (eMAR) systems are promoted as a potential intervention to enhance medication safety in residential aged care facilities (RACFs). The purpose of this study was to conduct an in-practice evaluation of an eMAR being piloted in one Australian RACF before its roll out, and to provide recommendations for system improvements. Methods A multidisciplinary team conducted direct observations of workflow (n=34 hours) in the RACF site and the community pharmacy. Semi-structured interviews (n=5) with RACF staff and the community pharmacist were conducted to investigate their views of the eMAR system. Data were analysed using a grounded theory approach to identify challenges associated with the design of the eMAR system. Results The current eMAR system does not offer an end-to-end solution for medication management. Many steps, including prescribing by doctors and communication with the community pharmacist, are still performed manually using paper charts and fax machines. Five major challenges associated with the design of eMAR system were identified: limited interactivity; inadequate flexibility; problems related to information layout and semantics; the lack of relevant decision support; and system maintenance issues.We suggest recommendations to improve the design of the eMAR system and to optimize existing workflows. Discussion Immediate value can be achieved by improving the system interactivity, reducing inconsistencies in data entry design and offering dedicated organisational support to minimise connectivity issues. Longer-term benefits can be achieved by adding decision support features and establishing system interoperability requirements with stakeholder groups (e.g. community pharmacies) prior to system roll out. In-practice evaluations of technologies like eMAR system have great value in identifying design weaknesses which inhibit optimal system use.

The authentication of electronic evidence

This thesis examines whether the rules for of evidence, which were developed around paper over centuries, are adequate for the authentication of electronic evidence. The history of documentary evidence is examined, and the nature of electronic evidence is explored, particularly recent types of electronic evidence such as social media and 'the Cloud'. The old rules are then critically applied to the varied types of electronic evidence to determine whether or not these old rules are indeed adequate.

Electronic Building Passport - Final Report: Project 2 National Energy Efficient Building Project Phase 2

The National Energy Efficient Building Project (NEEBP) Phase One report, published in December 2014, investigated “process issues and systemic failures” in the administration of the energy performance requirements in the National Construction Code. It found that most stakeholders believed that under-compliance with these requirements is widespread across Australia, with similar issues being reported in all states and territories. The report found that many different factors were contributing to this outcome and, as a result, many recommendations were offered that together would be expected to remedy the systemic issues reported. To follow up on this Phase 1 report, three additional projects were commissioned as part of Phase 2 of the overall NEEBP project. This Report deals with the development and piloting of an Electronic Building Passport (EBP) tool – a project undertaken jointly by pitt&sherry and a team at the Queensland University of Technology (QUT) led by Dr Wendy Miller. The other Phase 2 projects cover audits of Class 1 buildings and issues relating to building alterations and additions. The passport concept aims to provide all stakeholders with (controlled) access to the key documentation and information that they need to verify the energy performance of buildings. This trial project deals with residential buildings but in principle could apply to any building type. Nine councils were recruited to help develop and test a pilot electronic building passport tool. The participation of these councils – across all states – enabled an assessment of the extent to which these councils are currently utilising documentation; to track the compliance of residential buildings with the energy performance requirements in the National Construction Code (NCC). Overall we found that none of the participating councils are currently compiling all of the energy performance-related documentation that would demonstrate code compliance. The key reasons for this include: a major lack of clarity on precisely what documentation should be collected; cost and budget pressures; low public/stakeholder demand for the documentation; and a pragmatic judgement that non-compliance with any regulated documentation requirements represents a relatively low risk for them. Some councils reported producing documentation, such as certificates of final completion, only on demand, for example. Only three of the nine council participants reported regularly conducting compliance assessments or audits utilising this documentation and/or inspections. Overall we formed the view that documentation and information tracking processes operating within the building standards and compliance system are not working to assure compliance with the Code’s energy performance requirements. In other words the Code, and its implementation under state and territory regulatory processes, is falling short as a ‘quality assurance’ system for consumers. As a result it is likely that the new housing stock is under-performing relative to policy expectations, consuming unnecessary amounts of energy, imposing unnecessarily high energy bills on occupants, and generating unnecessary greenhouse gas emissions. At the same time, Councils noted that the demand for documentation relating to building energy performance was low. All the participant councils in the EBP pilot agreed that documentation and information processes need to work more effectively if the potential regulatory and market drivers towards energy efficient homes are to be harnessed. These findings are fully consistent with the Phase 1 NEEBP report. It was also agreed that an EBP system could potentially play an important role in improving documentation and information processes. However, only one of the participant councils indicated that they might adopt such a system on a voluntary basis. The majority felt that such a system would only be taken up if it were: - A nationally agreed system, imposed as a mandatory requirement under state or national regulation; - Capable of being used by multiple parties including councils, private certifiers, building regulators, builders and energy assessors in particular; and - Fully integrated into their existing document management systems, or at least seamlessly compatible rather than a separate, unlinked tool. Further, we note that the value of an EBP in capturing statistical information relating to the energy performance of buildings would be much greater if an EBP were adopted on a nationally consistent basis. Councils were clear that a key impediment to the take up of an EBP system is that they are facing very considerable budget and staffing challenges. They report that they are often unable to meet all community demands from the resources available to them. Therefore they are unlikely to provide resources to support the roll out of an EBP system on a voluntary basis. Overall, we conclude from this pilot that the public good would be well served if the Australian, state and territory governments continued to develop and implement an Electronic Building Passport system in a cost-efficient and effective manner. This development should occur with detailed input from building regulators, the Australian Building Codes Board (ABCB), councils and private certifiers in the first instance. This report provides a suite of recommendations (Section 7.2) designed to advance the development and guide the implementation of a national EBP system.

The Electronic Structure of Graphite from Compton Profile Measurements

Compton profile data are used to investigate the ground state wavefunction of graphite. The results of two new $\gamma$-ray measurements are reported and compared with the results of earlier $\gamma$-ray and electron scattering measurements. A tight-binding calculation has been carried out and the results of earlier calculations based on a molecular model and a pseudo-potential wavefunction are considered. The analysis, in terms of the reciprocal form factor, shows that none of the calculations gives an adequate description of the data in the basal plane although the pseudo-potential calculation describes the anisotropy in the plane reasonably well. In the basal plane the zero-crossing theorem appears to be violated and this problem must be resolved before more accurate models can be derived. In the c-axis direction the molecular model and the tight binding calculation give better agreement with the experimental data than does the pseudopotential calculation.

A study of interaction between two He+ ions in terms of the electronic forces

The potential energy curve of the He2+2 system dissociating into two He+ ions is examined in terms of the electronic force exerted on each nucleus as a function of the internuclear separation. The results are compared with the process of bond-formation in H2 from the separated atoms.

Development of a Mixing Device for Gas-Solid Systems and Its Application to MT Reactors

A new arrangement to achieve adequate mixing between gas and solid is described. Residence time distribution studies ensured that the behavior of this device actually approaches that of a completely mixed system. The applicability of this device in MT reactors was verified by studying the vapor phase catalytic oxidation of anthracene over vanadium pentoxide.

Long-range Coulomb interactions and nanoscale electronic inhomogeneities in correlated oxides

Electronic, magnetic, or structural inhomogeneities ranging in size from nanoscopic to mesoscopic scales seem endemic and are possibly generic to colossal magnetoresistance manganites and other transition metal oxides. They are hence of great current interest and understanding them is of fundamental importance. We show here that an extension, to include long-range Coulomb interactions, of a quantum two-fluid l-b model proposed recently for manganites [Phys. Rev. Lett. 92, 157203 (2004)] leads to an excellent description of such inhomogeneities. In the l-b model two very different kinds of electronic states, one localized and polaronic (l) and the other extended or broad band (b) coexist. For model parameters appropriate to manganites and even within a simple dynamical mean-field theory (DMFT) framework, it describes many of the unusual phenomena seen in manganites, including colossal magnetoresistance (CMR), qualitatively and quantitatively. However, in the absence of long-ranged Coulomb interaction, a system described by such a model would actually phase separate, into macroscopic regions of l and b electrons, respectively. As we show in this paper, in the presence of Coulomb interactions, the macroscopic phase separation gets suppressed and instead nanometer scale regions of polarons interspersed with band electron puddles appear, constituting a kind of quantum Coulomb glass. We characterize the size scales and distribution of the inhomogeneity using computer simulations. For realistic values of the long-range Coulomb interaction parameter V-0, our results for the thresholds for occupancy of the b states are in agreement with, and hence support, the earlier approach mentioned above based on a configuration averaged DMFT treatment which neglects V-0; but the present work has features that cannot be addressed in the DMFT framework. Our work points to an interplay of strong correlations, long-range Coulomb interaction, and dopant ion disorder, all inevitably present in transition metal oxides as the origin of nanoscale inhomogeneities rather than disorder frustrated phase competition as is generally believed. As regards manganites, it argues against explanations for CMR based on disorder frustrated phase separation and for an intrinsic origin of CMR. Based on this, we argue that the observed micrometer (meso) scale inhomogeneities owe their existence to extrinsic causes, e.g., strain due to cracks and defects. We suggest possible experiments to validate our speculation.

Field-Effect and Frequency Dependent Transport in Semiconductor-Enriched Single-Wall Carbon Nanotube Network Device

The electrical and optical response of a field-effect device comprising a network of semiconductor-enriched single-wall carbon nanotubes, gated with sodium chloride solution is investigated. Field-effect is demonstrated in a device that uses facile fabrication techniques along with a small-ion as the gate electrolyte-and this is accomplished as a result of the semiconductor enhancement of the tubes. The optical transparency and electrical resistance of the device are modulated with gate voltage. A time-response study of the modulation of optical transparency and electrical resistance upon application of gate voltage suggests the percolative charge transport in the network. Also the ac response in the network is investigated as a function of frequency and temperature down to 5 K. An empirical relation between onset frequency and temperature is determined.

A Simple Method of Obtaining the Band Strengths in the Electronic Spectra of Diatomic Molecules

Relative band strengths of diatomic molecules for which the product of Franck-Condon factor and r-centroid is approximately equal to 1 for (0,0) band can be determined by a simple method which will be in good agreement with the smoothed array of experimental values.