Complexity and chirality indices for molecular informatics::differential geometry approach

Novel molecular complexity measures are designed based on the quantum molecular kinematics. The Hamiltonian matrix constructed in a quasi-topological approximation describes the temporal evolution of the modelled electronic system and determined the time derivatives for the dynamic quantities. This allows to define the average quantum kinematic characteristics closely related to the curvatures of the electron paths, particularly, the torsion reflecting the chirality of the dynamic system. A special attention has been given to the computational scheme for this chirality measure. The calculations on realistic molecular systems demonstrate reasonable behaviour of the proposed molecular complexity indices.

The role of lipid geometry in designing liposomes for the solubilisation of poorly water soluble drugs

Liposomes are well recognised for their ability to improve the delivery of a range of drugs. More commonly they are applied for the delivery of water-soluble drugs, but given their structural attributes, they can also be employed as solubilising agents for low solubility drugs as well as drug targeting agents. To further explore the potential of liposomes as solubilising agents, we have investigated the role of bilayer packaging in promoting drug solubilisation in liposome bilayers. The effect of alkyl chain length and symmetry was investigated to consider if using 'mis-matched' phospholipids could create 'voids' within the bilayers, and enhance bilayer loading capacity. Lipid packing was investigated using Langmuir studies, which demonstrated that increasing the alkyl chain length enhanced lipid packing, with condensed monolayers forming, whilst asymmetric lipids formed less condensed monolayers. However, this more open packing did not translate into improved drug loading, with the longer chain, condensed bilayers formed from long-chain, saturated lipids offering higher drug loading capacity. These studies demonstrate that liposomes formulated from longer chain, saturated lipids offer enhanced solubilisation capacity. However the molecular size, rather than lipophilicity, of the drug to be incorporated was also a key factor dominating bilayer incorporation efficiency. © 2012 Elsevier B.V. All rights reserved.

Identification of DNA-binding proteins by incorporating evolutionary information into pseudo amino acid composition via the top-n-gram approach

DNA-binding proteins are crucial for various cellular processes and hence have become an important target for both basic research and drug development. With the avalanche of protein sequences generated in the postgenomic age, it is highly desired to establish an automated method for rapidly and accurately identifying DNA-binding proteins based on their sequence information alone. Owing to the fact that all biological species have developed beginning from a very limited number of ancestral species, it is important to take into account the evolutionary information in developing such a high-throughput tool. In view of this, a new predictor was proposed by incorporating the evolutionary information into the general form of pseudo amino acid composition via the top-n-gram approach. It was observed by comparing the new predictor with the existing methods via both jackknife test and independent data-set test that the new predictor outperformed its counterparts. It is anticipated that the new predictor may become a useful vehicle for identifying DNA-binding proteins. It has not escaped our notice that the novel approach to extract evolutionary information into the formulation of statistical samples can be used to identify many other protein attributes as well.

Gratings in novel fibre geometry for applications in shape sensing

A long period grating (LPG) fabricated in progressive three-layered (PTL) fibre is described. The grating with a period of 391µm, had dual attenuation bands associated with a particular cladding mode. The dual attenuation bands have been experimentally characterised for their spectral sensitivity to bending, which resulted in the highest sensitivity to bending seen for this particular fibre and temperature. The spectral characteristics of the fibre have been modelled giving good agreement to the experimental data as well as showing that the attenuation bands are both associated with the second order HE/EH2,n cladding mode.

Implementation of pseudo J-integral based Paris’ law for fatigue cracking in asphalt mixtures and pavements

Pavement analysis and design for fatigue cracking involves a number of practical problems like material assessment/screening and performance prediction. A mechanics-aided method can answer these questions with satisfactory accuracy in a convenient way when it is appropriately implemented. This paper presents two techniques to implement the pseudo J-integral based Paris’ law to evaluate and predict fatigue cracking in asphalt mixtures and pavements. The first technique, quasi-elastic simulation, provides a rational and appropriate reference modulus for the pseudo analysis (i.e., viscoelastic to elastic conversion) by making use of the widely used material property: dynamic modulus. The physical significance of the quasi-elastic simulation is clarified. Introduction of this technique facilitates the implementation of the fracture mechanics models as well as continuum damage mechanics models to characterize fatigue cracking in asphalt pavements. The second technique about modeling fracture coefficients of the pseudo J-integral based Paris’ law simplifies the prediction of fatigue cracking without performing fatigue tests. The developed prediction models for the fracture coefficients rely on readily available mixture design properties that directly affect the fatigue performance, including the relaxation modulus, air void content, asphalt binder content, and aggregate gradation. Sufficient data are collected to develop such prediction models and the R2 values are around 0.9. The presented case studies serve as examples to illustrate how the pseudo J-integral based Paris’ law predicts fatigue resistance of asphalt mixtures and assesses fatigue performance of asphalt pavements. Future applications include the estimation of fatigue life of asphalt mixtures/pavements through a distinct criterion that defines fatigue failure by its physical significance.

Formation and precise geometry control of SNAP microresonators by external electrostatic fields

In SNAP (Surface nanoscale axial photonics) resonators propagation of a slow whispering gallery mode along an optical fiber is controlled by nanoscale variation of the effective radius of the fiber [1]. Similar behavior can be realized in so - called nanobump microresonators in which the introduced variation of the effective radius is asymmetric, i.e. depends on the axial coordinate [2]. The possibilities of realization of such structures “on the fly” in an optical fiber by applying external electrostatic fields to it is discussed in this work. It is shown that local variations in effective radius of the fiber and in its refractive index caused by external electric fields can be large enough to observe SNAP structure - like behavior in an originally flat optical fiber. Theoretical estimations of the introduced refractive index and effective radius changes and results of finite element calculations are presented. Various effects are taken into account: electromechanical (piezoelectricity and electrostriction), electro-optical (Pockels and Kerr effects) and elasto-optical effect. Different initial fibre cross-sections are studied. The aspects of use of linear isotropic (such as silica) and non-linear anisotropic (such as lithium niobate) materials of the fiber are discussed. REFERENCES [1] M. Sumetsky, J. M. Fini, Opt. Exp. 19, 26470 (2011). [2] L. A. Kochkurov, M. Sumetsky, Opt. Lett. 40, 1430 (2015).

Development and validation of a computationally efficient pseudo 3D model for planar SOFC integrated with a heating furnace

Efficient numerical models facilitate the study and design of solid oxide fuel cells (SOFCs), stacks, and systems. Whilst the accuracy and reliability of the computed results are usually sought by researchers, the corresponding modelling complexities could result in practical difficulties regarding the implementation flexibility and computational costs. The main objective of this article is to adapt a simple but viable numerical tool for evaluation of our experimental rig. Accordingly, a model for a multi-layer SOFC surrounded by a constant temperature furnace is presented, trained and validated against experimental data. The model consists of a four-layer structure including stand, two interconnects, and PEN (Positive electrode-Electrolyte-Negative electrode); each being approximated by a lumped parameter model. The heating process through the surrounding chamber is also considered. We used a set of V-I characteristics data for parameter adjustment followed by model verification against two independent sets of data. The model results show a good agreement with practical data, offering a significant improvement compared to reduced models in which the impact of external heat loss is neglected. Furthermore, thermal analysis for adiabatic and non-adiabatic process is carried out to capture the thermal behaviour of a single cell followed by a polarisation loss assessment. Finally, model-based design of experiment is demonstrated for a case study.