Models and software for improving the profitability of pharmaceutical research

The pharmaceutical industry is highly competitive, and the discovery and development of new drugs is extremely expensive and time consuming. This paper is a contribution to the task of improving the effectiveness of pre-clinical research. Our model investigates for any given project the number of lead series which should if necessary be optimised in the search for a development compound which is sufficiently promising to proceed to clinical trials. The numbers of scientists which should be allocated to each research stage are also investigated. Two widely-applied profitability criteria are considered. Computer software designed to implement the optimisation calculations is described and shown to produce reasonable results, leading to a potentially dramatic improvement in profitability.     

Behavior of hydrogen atom at Nafion-Pt interface

We present a mechanism depicting how a hydrogen atom migrates from a platinum catalyst to a Nafion membrane using ab initio calculations based on density functional theory (DFT). The H atom initially adsorbed on Pt is extracted by the sulfonate group (-SO₃⁻), which is a part of the side chain of Nafion. We found partial electron transfer from the H atom to the Pt, which directly binds to the -SO₃⁻ group, through this reaction. The electron-poor H atom conducts in Nafion, and the partial electron transfer from the H atom results in the generation of electric power in polymer electrolyte fuel cells (PEFCs).     

Production of CN(BΣ) state from dissociative excitation reaction of BrCN with microwave discharge flow of Ar

The mechanism of the dissociative excitation reaction of BrCN with the microwave discharge flow of Ar was investigated based on the CN(B²Σ⁺-X²Σ⁺) emission-spectroscopic and the electrostatic-probe measurements. By passing Ar and BrCN through P₂O₅, the contamination of H₂O molecules into the reaction region was reduced to ≈30%, being confirmed by monitoring the reduction of the OH(A²Σ⁺-X²Π) emission intensity. The variation of the CN(B²Σ⁺-X²Σ⁺) emission intensity on the pressure of Ar, P_Ar, of 0.1-0.3 Torr was compared with that of the density of electrons whose kinetic energy was lower than the ionization energy of BrCN, 11.9 eV. The dissociation of BrCN was found to proceed predominantly via the charge transfer from Ar⁺ followed by the BrCN⁺ − e⁻ recombination. When the contamination of H₂O molecules in the reaction region was not reduced, the dissociation via the energy transfer from metastable Ar atoms became significant. The present study shows that the contamination of H₂O molecules in the reaction system makes significant effect onto the gas-phase plasma process.     

On the economics of GPRS networks with Wi-Fi integration

Wi-Fi provides an appealing opportunity for GSM/GPRS operators to enhance their data capability. By integrating both networks, operators are able to provide 3G-like services. However, both networks have different data rates and capacity, which makes economics of the network integration and pricing of services a challenging issue. In this paper we introduce a novel pricing model for GPRS networks integrated with Wi-Fi networks. The model identifies how the integration can play a significant role in increasing operators’ overall revenue and potentially improve the performance of GPRS networks. We identify the optimal GPRS charging rate and Wi-Fi connection fee that yields maximum network revenue. In addition, we conduct a case study of a wireless operator that considers network integration, adopting our pricing model. The investment analysis provides the insightful information for profitable business cases of GPRS networks with Wi-Fi integration.     

Hydrogen incorporation in ultrananocrystalline diamond/amorphous carbon films

The incorporation of hydrogen within ultrananocrystalline diamond/amorphous carbon composite films has been investigated by nuclear reaction analysis (NRA) and Fourier transform infrared spectroscopy (FTIR). The film bulk contains ca. 7.5–8% H (for a deposition temperature of 600 °C), while the H concentration in the surface region is considerably higher. FTIR measurements show that the hydrogen‐rich surface is formed right at the beginning of the deposition process and grows outward as the film thickness increases. It can thus be concluded that surface hydrogen species play an active role in the formation of ultrananocrystalline diamond/amorphous carbon films. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Determination of the hydrophilic character of membranes by pulsed force mode atomic force microscopy

Hydrophilic polysulphone (PSU) membranes were modified with hydrophilic polyethylene oxide (PEO) to obtain membranes less susceptible to fouling. Pulsed force atomic force microscopy was employed to determine the hydrophilic character of the different membranes and to acquire quantitative values that can be compared easily. This technique proved to be extremely valuable in the characterisation and quantification of membrane hydrophilicity.     

Growth of nonpolar a-plane GaN on nano-patterned r-plane sapphire substrates

Sapphire substrates were nano-patterned by inductive coupled plasma etching process. Nonpolar a-plane GaN films were grown on planar and nano-patterned r-plane sapphire substrates by metal organic chemical vapor deposition. The anisotropic characteristic and the crystalline quality of the a-plane GaN films were studied through XRD rocking curves. The cross section and surface morphologies of the a-plane GaN films were studied using SEM and AFM measurements, respectively. The crystal quality and surface flatness of the nonpolar a-plane GaN were greatly improved through the usage of the nano-patterned r-plane sapphire substrates.     

Equilibrium, kinetic and thermodynamic studies on the adsorption of the toxins of Bacillus thuringiensis subsp. kurstaki by clay minerals

The persistence of Bacillus thuringiensis (Bt) toxins in soil is further enhanced through association with soil particles. Such persistence may improve the effectiveness of controlling target pests, but impose a hazard to non-target organisms in soil ecosystems. In this study, the equilibrium adsorption of the Bt toxin by four clay minerals (montmorillonite, kaolinite, goethite, and silicon dioxide) was investigated, and the kinetic and thermodynamic parameters were calculated. The results showed that Bt toxin could be adsorbed easily by minerals, and the adsorption was much easier at low temperature than at high temperature at the initial concentration varying from 0 to 1000 mg L⁻¹. The adsorption fitted well to both Langmuir and Freundlich isotherm models, but the Freundlich equation was more suitable. The pseudo-second-order (PSO) was the best application model to describe the adsorption kinetic. The adsorption process appeared to be controlled by chemical process, and the intra-particle diffusion was not the only rate-controlling step. The negative standard free energy () values of the adsorption indicated that the adsorption of the Bt toxin by the minerals was spontaneous, and the changes of the standard enthalpy () showed that the adsorption of the Bt toxin by montmorillonite was endothermic while the adsorption by the other three minerals was exothermic.     

Atypical grain growth for (2 1 1) CdTe films deposited on surface reconstructed (1 0 0) SrTiO3 substrates

The (1 0 0) SrTiO₃ substrate has emerged as the oxide substrate of choice for the deposition of a wide variety of materials. The substrate's unavoidable miscut leads to a step-terrace morphology when heated to high temperatures. This morphological transition is accompanied by an atomic scale repositioning of the uppermost terrace atoms, the nature of which is strongly dependent on the substrate temperature and ambient atmosphere used. Here, we report the deposition of CdTe films on the as-received and reconstructed surfaces of (1 0 0) SrTiO₃. The as-received substrate gives rise to a [1 1 1] CdTe film with four equally distributed in-plane grain orientations. The surface reconstruction, on the other hand, gives rise to an unprecedented reorientation of the film's grain structure. For this case, a [2 1 1] CdTe film emerges having twelve unevenly distributed in-plane orientations. We attribute the film's grain structure to an atomic scale surface reconstruction, with the anisotropic distribution of grain-types arising from a preferential formation due to the step edges.     

Growth of multiwalled carbon nanotube arrays by chemical vapour deposition over iron catalyst and the effect of growth parameters

Multiwalled carbon nanotube (CNT) arrays were grown by catalytic thermal decomposition of acetylene, over Fe-catalyst deposited on Si-wafer in the temperature range 700-750 °C. The growth parameters were optimized to obtain dense arrays of multiwalled CNTs of uniform diameter. The vertical cross-section of the grown nanotube arrays reveals a quasi-vertical alignment of the nanotubes. The effect of varying the thickness of the catalyst layer and the effect of increasing the growth duration on the morphology and distribution of the grown nanotubes were studied. A scotch-tape test to check the strength of adhesion of the grown CNTs to the Si-substrate surface reveals a strong adhesion between the grown nanotubes and the substrate surface. Transmission electron microscopy analysis of the grown CNTs shows that the grown CNTs are multiwalled nanotubes with a bamboo structure, and follow the base-growth mechanism.