Densities and Excess Molar Volume for the Ternary Systems (1-Butyl-3-methylimidazolium methyl sulphate + Nitromethane + Methanol or Ethanol or 1-Propanol) at T = (303.15 and 313.15) K

The densities of the ternary systems containing the ionic liquid 1-butyl-3-methylimidazolium methyl sulphate ([BMIM]+[MeSO4]-) were determined. The ternary systems studied were ([BMIM]+[MeSO4]-+ nitromethane + methanol or ethanol or 1-propanol) at the temperatures (303.15 and 313.15) K. The ternary excess molar volumes were calculated from the experimental densities at each temperature, being negative for all mole fractions of the ionic liquid. The minimum ternary excess molar volumes increase with an increase in temperature for the systems ([BMIM]+[MeSO4]- + nitromethane + methanol or ethanol), and decrease for the system ([BMIM]+ [MeSO4]-+ nitromethane + 1-propanol). The results are interpreted in terms of the alcohol chain length and the intermolecular interactions.KEYWORDS Density, excess molar volume, ionic liquid, alcohol, nitromethane

Quantum state estimation and large deviations

In this paper we propose a method to estimate the density matrix \rho of a d-level quantum system by measurements on the N-fold system. The scheme is based on covariant observables and representation theory of unitary groups and it extends previous results concerning the estimation of the spectrum of \rho. We show that it is consistent (i.e. the original input state \rho is recovered with certainty if N \to \infty), analyze its large deviation behavior, and calculate explicitly the corresponding rate function which describes the exponential decrease of error probabilities in the limit N \to \infty. Finally we discuss the question whether the proposed scheme provides the fastest possible decay of error probabilities.Comment: LaTex2e, 40 pages, 2 figures. Substantial changes in Section 4: one new subsection (4.1) and another (4.2 was 4.1 in the previous version) completely rewritten. Minor changes in Sect. 2 and 3. Typos corrected. References added. Accepted for publication in Rev. Math. Phy

Considering the impact of situation-specific motivations and constraints in the design of naturally ventilated and hybrid buildings

A simple logical model of the interaction between a building and its occupants is presented based on the principle that if free to do so, people will adjust their posture, clothing or available building controls (windows, blinds, doors, fans, and thermostats) with the aim of achieving or restoring comfort and reducing discomfort. These adjustments are related to building design in two ways: first the freedom to adjust depends on the availability and ease-of-use of control options; second the use of controls affects building comfort and energy performance. Hence it is essential that these interactions are considered in the design process. The model captures occupant use of controls in response to thermal stimuli (too warm, too cold etc.) and non-thermal stimuli (e.g. desire for fresh air). The situation-specific motivations and constraints on control use are represented through trigger temperatures at which control actions occur, motivations are included as negative constraints and incorporated into a single constraint value describing the specifics of each situation. The values of constraints are quantified for a range of existing buildings in Europe and Pakistan. The integration of the model within a design flow is proposed and the impact of different levels of constraints demonstrated. It is proposed that to minimise energy use and maximise comfort in naturally ventilated and hybrid buildings the designer should take the following steps: 1. Provide unconstrained low energy adaptive control options where possible, 2. Avoid problems with indoor air quality which provide motivations for excessive ventilation rates, 3. Incorporate situation-specific adaptive behaviour of occupants in design simulations, 4. Analyse the robustness of designs against variations in patterns of use and climate, and 5. Incorporate appropriate comfort standards into the operational building controls (e.g. BEMS)

Low temperature synthesis, magnetic and magnetotransport properties of (La1-xLux)0.67Ca0.33MnO3 (0 < x < 0.12) system

We have been able to synthesize Lu+3 substituted La0.67Ca0.33MnO3 (LCMO) by an auto-combustion method. Synthesis of this compound is not successful by conventional ceramic or other chemical methods. Magnetic and electrical transport properties of the Lu substituted LCMO [(La1-xLux)0.67Ca0.33MnO3 (0 < x < 0.12)] system have been investigated and compared with those of the Y+3, Pr+3, Dy+3 and Tb+3 substituted LCMO systems. All the compounds show a ferromagnetic metal to paramagnetic insulator transition at TC. The tolerance factor reduces from 0.917 for x = 0 to 0.909 for x = 0.12 and for this range all are ferromagnetic metals indicating the dominance of the coupling between spins due to double exchange over the antiferromagnetic superexchange interaction. The transition temperatures and magnetization decrease as the Lu concentration increases. This is satisfactorily accounted for on the basis of transition from ferromagnetic at x = 0 to canted spin order for x > 0. All the samples show higher magnitude of MR compared to that in pure LCMO at 80 kOe field in the temperature range of 5 to 320K. A fairly high value of low field magnetoresistance (LFMR) of about 30% is obtained in all the samples at a field less than 5 kOe.Comment: Total 35 pages of text and figure

A transient homotypic interaction model for the influenza A virus NS1 protein effector domain

Influenza A virus NS1 protein is a multifunctional virulence factor consisting of an RNA binding domain (RBD), a short linker, an effector domain (ED), and a C-terminal 'tail'. Although poorly understood, NS1 multimerization may autoregulate its actions. While RBD dimerization seems functionally conserved, two possible apo ED dimers have been proposed (helix-helix and strand-strand). Here, we analyze all available RBD, ED, and full-length NS1 structures, including four novel crystal structures obtained using EDs from divergent human and avian viruses, as well as two forms of a monomeric ED mutant. The data reveal the helix-helix interface as the only strictly conserved ED homodimeric contact. Furthermore, a mutant NS1 unable to form the helix-helix dimer is compromised in its ability to bind dsRNA efficiently, implying that ED multimerization influences RBD activity. Our bioinformatical work also suggests that the helix-helix interface is variable and transient, thereby allowing two ED monomers to twist relative to one another and possibly separate. In this regard, we found a mAb that recognizes NS1 via a residue completely buried within the ED helix-helix interface, and which may help highlight potential different conformational populations of NS1 (putatively termed 'helix-closed' and 'helix-open') in virus-infected cells. 'Helix-closed' conformations appear to enhance dsRNA binding, and 'helix-open' conformations allow otherwise inaccessible interactions with host factors. Our data support a new model of NS1 regulation in which the RBD remains dimeric throughout infection, while the ED switches between several quaternary states in order to expand its functional space. Such a concept may be applicable to other small multifunctional proteins

Protein binding hot spots and the residue-residue pairing preference: a water exclusion perspective

<p>Abstract</p> <p>Background</p> <p>A protein binding hot spot is a small cluster of residues tightly packed at the center of the interface between two interacting proteins. Though a hot spot constitutes a small fraction of the interface, it is vital to the stability of protein complexes. Recently, there are a series of hypotheses proposed to characterize binding hot spots, including the pioneering O-ring theory, the insightful 'coupling' and 'hot region' principle, and our 'double water exclusion' (DWE) hypothesis. As the perspective changes from the O-ring theory to the DWE hypothesis, we examine the physicochemical properties of the binding hot spots under the new hypothesis and compare with those under the O-ring theory.</p> <p>Results</p> <p>The requirements for a cluster of residues to form a hot spot under the DWE hypothesis can be mathematically satisfied by a biclique subgraph if a vertex is used to represent a residue, an edge to indicate a close distance between two residues, and a bipartite graph to represent a pair of interacting proteins. We term these hot spots as DWE bicliques. We identified DWE bicliques from crystal packing contacts, obligate and non-obligate interactions. Our comparative study revealed that there are abundant <it>unique </it>bicliques to the biological interactions, indicating specific biological binding behaviors in contrast to crystal packing. The two sub-types of biological interactions also have their own signature bicliques. In our analysis on residue compositions and residue pairing preferences in DWE bicliques, the focus was on interaction-preferred residues (ipRs) and interaction-preferred residue pairs (ipRPs). It is observed that hydrophobic residues are heavily involved in the ipRs and ipRPs of the obligate interactions; and that aromatic residues are in favor in the ipRs and ipRPs of the biological interactions, especially in those of the non-obligate interactions. In contrast, the ipRs and ipRPs in crystal packing are dominated by hydrophilic residues, and most of the anti-ipRs of crystal packing are the ipRs of the obligate or non-obligate interactions.</p> <p>Conclusions</p> <p>These ipRs and ipRPs in our DWE bicliques describe a diverse binding features among the three types of interactions. They also highlight the specific binding behaviors of the biological interactions, sharply differing from the artifact interfaces in the crystal packing. It can be noted that DWE bicliques, especially the unique bicliques, can capture deep insights into the binding characteristics of protein interfaces.</p

Experimental and analytical thermal study of PTFE composite sliding against high carbon steel as a function of the surface roughness, sliding velocity and applied load

This study investigates the contact temperatures caused by frictional heating of sliding parallel pairs. In this case the materials studied are a PTFE composite in contact with a high carbon steel plate. These materials are commonly used for industrial applications, in particular as the main contacting components within a scroll expander system. The expected contact temperature values are important to be quantified in order to predict failure mechanisms associated with excessive thermal effects caused by sliding friction. A rational and coherent interpretation of the thermal effects on the actual tribological contact is presented.Contact temperatures are monitored continuously using a high-precision infrared thermal imaging technique with a systematic variation in surface roughness of the high carbon steel material. These surface temperatures are investigated as a function of the friction coefficient, the sliding velocity and the applied load while the most influential parameter for the temperature rise is determined. Analytical results using conventional mathematical methodology are also produced. The analytical and experimental findings are then compared indicating interesting correlations within the macro- and micro-surface temperature regimes and the experimental conditions. Microscopic observations show that thermal effects can seriously affect fibers durability while transfer films formed across the steel counterpart can be beneficial for the operation of scroll systems under specific roughness and test conditions