The corrosion inhibition and adsorption (CIA) performance of the aqueous extracts of Aaronsohnia pubescens aerial parts (Odorized aqueous extract (OE) and Deodorized aqueous extract (DE)) on the corrosion mild steel (MS) in 1M hydrochloric acid were evaluated. It is based on the weight loss (WL) analysis, kinetic and thermodynamic parameters, and electrochemical methods both stationary (Potenti...

This paper describes an integrated experimental and computational framework for developing 3-D structural models for humic acids (HAs). This approach combines experimental characterization, computer assisted structure elucidation (CASE), and atomistic simulations to generate all 3-D structural models or a representative sample of these models consistent with the analytical data and bulk thermod...

Different models of random walks on the dual graphs of compact urban structures are considered. Analysis of access times between streets helps to detect the city modularity. The statistical mechanics approach to the ensembles of lazy random walkers is developed. The complexity of city modularity can be measured by an information-like parameter which plays the role of an individual fingerprint o...

Z. Naturforsch. 60a, 408 – 410 (2005); received March 2, 2005 On the basis of the most recently reported spectroscopic data on vibrational modes in TeCl4 and structural parameters of TeCl4, an estimation of its main force constants complemented with the calculation of mean amplitudes of vibration in a wide temperature range have been performed. Also thermodynamic functions for the ideal gaseous...

The reaction kinetics for drug blockade of postsynaptic channels at the mouse neuromuscular junction were studied. The activation energies associated with the onward and off-rate constants, from a sequential model, were measured for procaine, scopolamine, octanol, and heptanol, and from these the transition state thermodynamic parameters of free energy (AG$), enthalpy (AHI), and entropy (ASS) o...

Considering a broad class of steady-state nonequilibrium systems for which some additive quantities are conserved by the dynamics, we introduce from a statistical approach intensive thermodynamic parameters (ITPs) conjugated to the conserved quantities. This definition does not require any detailed balance relation to be fulfilled. Rather, the system must satisfy a general additivity property, ...

The development of the bioengineering field has yield to the apparition of a new application of the Computer-Aided-Design, Bio-CAD, aiming to the use of computer models to represent biological samples and methods to simulate biological processes. In-silico experimentation is a related term referring to experimentation performed also on computer models. One of the in-silico experimentation chall...