Potassium sorbate release from poly(vinyl alcohol)-bacterial cellulose films

Active packaging materials are the subject of research because their performance exceeds that of traditional packaging. From this class, antimicrobial materials extend the shelf-life of products and reduce the risk of contamination by pathogens. In this paper, new composite materials with antimicrobial properties are obtained by using polyvinyl alcohol and bacterial cellulose powder. Potassium (2E,4E)-hexa-2,4-dienoate was used as the antimicrobial agent. The films thus obtained were characterised using Fourier-transform infrared spectroscopy and scanning electron microscopy. Mass transfer phenomena concerning the release of potassium (2E,4E)-hexa-2,4-dienoate were investigated. The results indicated that the new biocomposite films could be used as antimicrobial packaging materials.     

On the Weyl curvature hypothesis

The Weyl curvature hypothesis of Penrose attempts to explain the high homogeneity and isotropy, and the very low entropy of the early universe, by conjecturing the vanishing of the Weyl tensor at the Big-Bang singularity.     

Beyond the Friedmann-Lemaâtre-Robertson-Walker Big Bang Singularity

Einstein's equation,in its standard form,breaks down at the Big Bang singularity.A new version,equivalent to Einstein's whenever the latter is defined,but applicable in wider situations,is proposed.The new equation remains smooth at the Big Bang singularity of the Friedmann-Lemaâtre-Robertson-Walker model.It is a tensor equation defined in terms of the Ricci part of the Riemann curvature.It is obtained by taking the Kulkarni-Nomizu product between Einstein's equation and the metric tensor.     

Some Theoretical and Experimental Evidence for Particularities of the Siloxane Bond

The specific features of the siloxane bond unify the compounds based on it into a class with its own chemistry and unique combinations of chemical and physical properties. An illustration of their chemical peculiarity is the behavior of 1,3-bis(2-aminoethylaminomethyl)tetramethyldisiloxane (AEAMDS) in the reaction with carbonyl compounds and metal salts, by which we obtain the metal complexes of the corresponding Schiff bases formed in situ. Depending on the reaction conditions, the fragmentation of this compound takes place at the siloxane bond, but, in most cases, it is in the organic moieties in the β position with respect to the silicon atom. The main compounds that were formed based on the moieties resulting from the splitting of this diamine were isolated and characterized from a structural point of view. Depending on the presence or not of the metal salt in the reaction mixture, these are metal complexes with organic ligands (either dangling or not dangling silanol tails), or organic compounds. Through theoretical calculations, electrons that appear in the structure of the siloxane bond in different contexts and that lead to such fragmentations have been assessed.     

A Note on the Relative Equilibria Bifurcations in the $$$$-Body Problem

Consider the planar Newtonian \((2N+1)\)-body problem, \(N\ge 1,\) with \(2N\) bodies of unit mass and one body of mass \(m\). Using the discrete symmetry due to the equal masses and reducing by the rotational symmetry, we show that solutions with the \(2N\) unit mass points at the vertices of two concentric regular \(N\)-gons and \(m\) at the centre at all times form invariant manifold. We study the regular \(2N\)-gon with central mass \(m\) relative equilibria within the dynamics on the invariant manifold described above. As \(m\) varies, we identify the bifurcations, relate our results to previous work and provide the spectral picture of the linearization at the relative equilibria.     

Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases

The successful application of high throughput molecular simulations to determine biochemical properties would be of great importance to the biomedical community if such simulations could be turned around in a clinically relevant timescale. An important example is the determination of antiretroviral inhibitor efficacy against varying strains of HIV through calculation of drug-protein binding affinities. We describe the Binding Affinity Calculator (BAC), a tool for the automated calculation of HIV-1 protease-ligand binding affinities. The tool employs fully atomistic molecular simulations alongside the well established molecular mechanics Poisson-Boltzmann solvent accessible surface area (MMPBSA) free energy methodology to enable the calculation of the binding free energy of several ligand-protease complexes, including all nine FDA approved inhibitors of HIV-1 protease and seven of the natural substrates cleaved by the protease. This enables the efficacy of these inhibitors to be ranked across several mutant strains of the protease relative to the wildtype. BAC is a tool that utilizes the power provided by a computational grid to automate all of the stages required to compute free energies of binding: model preparation, equilibration, simulation, postprocessing, and data-marshaling around the generally widely distributed compute resources utilized. Such automation enables the molecular dynamics methodology to be used in a high throughput manner not achievable by manual methods. This paper describes the architecture and workflow management of BAC and the function of each of its components. Given adequate compute resources, BAC can yield quantitative information regarding drug resistance at the molecular level within 96 h. Such a timescale is of direct clinical relevance and can assist in decision support for the assessment of patient-specific optimal drug treatment and the subsequent response to therapy for any given genotype.     

Polyimide surface modification by RF plasma for biocide attachment

This article has been retracted.     

Reevaluation of the structure and fundamental physical properties of dawsonites by DFT studies

Dawsonite-type compounds, with the general formula MAlCO(3)(OH)(2), where M = Na(+), K(+), or NH(4)(+), recently have become attractive materials because of their potential interest in geochemical CO(2) sequestration, CO(2) capture in power plants, and heterogeneous catalysis. However, the number of studies assessing the properties of these materials is limited. In the present paper, we report a theoretical reevaluation of the structural and essential physicochemical properties of Na-, K-, and NH(4)-dawsonites as determined by density functional theory (DFT) investigations. The calculated structure of Na- and K-dawsonites is in good agreement with previous data, while for NH(4)AlCO(3)(OH)(2), the calculations suggest orientation disorder of the ammonium ions in the structure. The normal-mode analysis, electronic and bonding properties, and elastic properties are reported for the three analogue dawsonites. The calculated formation enthalpy is -1714, -1699, and -1655 kJ/mol for K-, Na-, and NH(4)-dawsonite, respectively. This study comprises a first step toward a better understanding of the diversity of dawsonite intrinsic properties, which is required to tune their practical applications.     

On the Kolmogorov–Feller law for exchangeable random variables

We prove a Kolmogorov–Feller weak law of large numbers for exchangeable sequences, under a second order hypothesis on the truncated mixands.