Stochastic models of free-molecular nanopore flows.

In gas transport systems of the nanoscale, fluid-surface interactions become the main forces governing the evolution of the flow state. In ideal nanoscale systems, such as atomically smooth carbon nanotubes, the characteristic lengths reduce to such an extent that the non-equilibrium entrance region comprises a large proportion of the domain. In this regime, the added effective resistance induced by the non-equilibrium entrance region becomes large enough that classical effusion models break down. The mechanisms behind the resistance in this regime are still poorly understood. A stochastic model of interfacial resistance is developed here, which allows for the determination of the effective diffusion coefficient via a novel finite-difference solution. We use this method to model free-molecular gas flow through long nanotubes, showing that such non-equilibrium effects may be present in systems of length scales currently within manufacturing capabilities. Finally, this model is used to discuss gas separation through aligned carbon nanotube arrays, with a focus on the effect of membrane length on the separation of a H2-CH4 mixture.

Design, Synthesis and Pharmacological Evaluation of Novel C2,C3-Quinoxaline Derivatives as Promising Anxiolytic Agents.

A new series of quinoxaline derivatives, 2a-4b, were synthesized and their anxiolytic potential was evaluated in vivo using elevated plus maze (EPM), open field (OF) and light-dark box (LDB) techniques. According to the results of the EPM, four active compounds were found in 2a, 2b, 2c, 4b. Their anxiolytic properties were confirmed in terms of LDB and the most active was compound 2b. In the OF, only 2c had an influence on the locomotor activity of the rodents. Thus, the most promising substance was determined; this was 2b, which has the structure of 2-(2-{[3-(4-tert-butylphenyl)quinoxaline-2-yl]methyl}-4,5-dimethoxyphenyl)-N-methylethan-1-amine hydrochloride. The obtained data were analyzed with the pharmacophore feature prediction approach, which made it possible to compare the structures of the studied compounds with the reference drug diazepam, and to determine the contribution of pharmacophores to the manifestation of the activity under study. ADMET analysis was carried out for compound 2b and the acute oral toxicity of this substance was also tested in vivo. As a result of the study, a promising compound with a high anxiolytic effect and low level of toxicity 2b was found, which is of interest for further preclinical study of its properties.

The Second Law, Asymmetry of Time and Their Implications.

Explaining the asymmetry of the directions of time (the time arrow) is one of the major challenges for modern science [...].

Experimental and In Silico Evaluation of New Heteroaryl Benzothiazole Derivatives as Antimicrobial Agents.

In this manuscript, we describe the design, preparation, and studies of antimicrobial activity of a series of novel heteroarylated benzothiazoles. A molecular hybridization approach was used for the designing compounds. The in vitro evaluation exposed that these compounds showed moderate antibacterial activity. Compound 2j was found to be the most potent (MIC/MBC at 0.23-0.94 mg/mL and 0.47-1.88 mg/mL) On the other hand, compounds showed good antifungal activity (MIC/MFC at 0.06-0.47 and 0.11-0.94 mg/mL respectively) with 2d being the most active one. The docking studies revealed that inhibition of E. coli MurB and 14-lanosterol demethylase probably represent the mechanism of antibacterial and antifungal activities.

Synthesis and Antimicrobial Activity of New Heteroaryl(aryl) Thiazole Derivatives Molecular Docking Studies.

Herein, we report the design, synthesis, and evaluation of the antimicrobial activity of new heteroaryl (aryl) thiazole derivatives. The design was based on a molecular hybridization approach. The in vitro evaluation revealed that these compounds demonstrated moderate antibacterial activity. The best activity was achieved for compound 3, with MIC and MBC in the range of 0.23-0.7 and 0.47-0.94 mg/mL, respectively. Three compounds (2, 3, and 4) were tested against three resistant strains, namely methicillin resistant Staphylococcus aureus, P. aeruginosa, and E. coli, which showed higher potential than the reference drug ampicillin. Antifungal activity of the compounds was better with MIC and MFC in the range of 0.06-0.47 and 0.11-0.94 mg/mL, respectively. The best activity was observed for compound 9, with MIC at 0.06-0.23 mg/mL and MFC at 0.11-0.47 mg/mL. According to docking studies, the predicted inhibition of the E. coli MurB enzyme is a putative mechanism of the antibacterial activity of the compounds, while inhibition of 14a-lanosterol demethylase is probably the mechanism of their antifungal activity.

Evaluating transport in irregular pore networks.

A general approach for investigating transport phenomena in porous media is presented. This approach has the capacity to represent various kinds of irregularity in porous media without the need for excessive detail or computational effort. The overall method combines a generalized effective medium approximation (EMA) with a macroscopic continuum model in order to derive a transport equation with explicit analytical expressions for the transport coefficients. The proposed form of the EMA is an anisotropic and heterogeneous extension of Kirkpatrick's EMA [Rev. Mod. Phys. 45, 574 (1973)] which allows the overall model to account for microscopic alterations in connectivity (with the locations of the pores and the orientation and length of the throat) as well as macroscopic variations in transport properties. A comparison to numerical results for randomly generated networks with different properties is given, indicating the potential for this methodology to handle cases that would pose significant difficulties to many other analytical models.