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  • 1
    Language: English
    In: Russian Journal of Physical Chemistry A, 2014, Vol.88(12), pp.2225-2235
    Description: Aqueous electrolyte solutions play an important role in many electrophysical and chemical processes in aerospace technology and industrial applications. As noncovalent interactions, the interactions between ions are crucially important for biomolecular structures as well (protein structure folding, molecular level processes followed by ionic pair correlations, the formation of flexible hydrate shells, and so on). Specifically, ions (cations and anions with the same valence charges) can form stable pairs if their sizes match. The formation of ionic pairs can substantially affect the thermodynamic stabilities of proteins in the alkali salts physiologically present in the human body. Research aims and problems impose severe demands on readjustments of the ionic force fields and potential parameters developed to describe aqueous solutions and electrolytic systems. Ionic solutions and their interaction with biomolecules have been observed for over 100 years [1], but the behavior of such solutions remains poorly studied today. New data obtained in this work deals with parameterization strategies and adjustments for the ionic force fields of the alkali cations and halide anions that should be helpful in biomolecular research. Using molecular dynamics (MD) models, four electrolytic systems (HCl-H 2 O, LiCl-H 2 O, NaCl-H 2 O, and KCl-H 2 O) are investigated as binary mixtures of water and cations and anions, respectively. The intermolecular interaction parameters are varied for two of the four model electrolytes (HCl-H 2 O and NaCl-H 2 O) to simulate the possibility of different ionic shells forming during interaction with water. It is found that varying the potential parameters strongly affects the dynamic and structural characteristics of electrolyte systems. MD simulations are performed in the temperature range of 300 to 600 K with a step of 50 K. MD simulations for all electrolyte models (HCl-H 2 O, LiCl-H 2 O, NaCl-H 2 O, KCl-H 2 O) are also conducted for different molar fractions of electrolyte concentration: 16, 8, and 1 mol/kg. Energies of diffusion activation are calculated using the Arrhenius equation, thereby constructing temperature dependence graphs of diffusion coefficients for all four electrolyte systems. The observed diffusion properties of the electrolyte systems are found to correlate well with the energy and structural radial distribution data.
    Keywords: molecular dynamics simulations ; electrolyte solutions ; microstructure analysis ; diffusion coefficient ; radial distribution function
    ISSN: 0036-0244
    E-ISSN: 1531-863X
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  • 2
    Language: English
    In: 2016 19th Conference of Open Innovations Association (FRUCT), 2016, pp.72-79
    Description: The complexity of software grows every year, and while there are many programming techniques and new languages that accommodate the need to provide high abstractions, still many languages that require attention to low-level details are in use as of yet In order to avoid tedious debugging which needs time that could be spent on dealing with high-level logic, static analysis of source code can be used to more efficiently find common problems. We have studied the process of creation of algorithms for static analysis tools by building a simple value range analysis mechanism, that is, a way to detect some cases of integers not matching a predicate involving arithmetic and comparison operations. This algorithm provides means to detect possible division by zero and integer overflow and is easily extended to find cases of out-of-bounds addressing of containers. While there is a multitude of value range analysis mechanisms that are more sophisticated by orders of magnitude, the works in which they are presented focus on the properties of the resulting tools such as estimated amount of false positives, performance, memory usage, or soundness. We, on the other hand, are going to present the process of extension of static analysis algorithm from ground up. An ad hoc programming language is developed in multiple stages to separate the creation of algorithm from numerous details of its implementation which would necessarily arise were we to build it on a real-world language.
    Keywords: Algorithm Design and Analysis ; Semantics ; Computer Languages ; Buildings ; Memory Management ; Software Algorithms ; Complexity Theory
    ISBN: 9789526839752
    E-ISSN: 2305-7254
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