Applied mathematical models and experimental approaches in chemical science (Q2812215)

The book ``Applied Mathematical Models and Experimental Approaches in Chemical Science'' is a collection of reviews on chemical physics and mesoscopy which highlights the state of the art and some recent advances for these fields.NEWLINENEWLINEIt is structured in three parts (part 1 Nanotechnology, part 2 Processes and applications and part 3 Insights in modeling and chemical physics) and focuses on elements of nanotechnologies and on the description of nano-scale processes and their applications. The first part comprises of ten chapters. The first chapter commences with a study of self-organization of nano-scale structures obtained by epitaxial deposition, with the aim of improving energy and mass characteristics of thin photoelectric convertors (PECs). The authors also include a description of the computational models and simulation approaches (with their corresponding parameters) of processes for obtaining special nanostructured layers. In the second chapter the authors present the theoretical basis for non-invasive, non-contact measurements (i.e. the mathematical description of the measurement procedure itself) of electromagnetic parameters of nanomaterials based on the analysis of electromagnetic signal reflected by the controlled surface (e.g. liquid and solid films). In the third chapter the authors focus on the improvement of the efficiency of existing drugs (in particular, magnesium-cation and orotate-anion, also known as Magnerot, used for heart diseases) by analysing their most bioactive spatial structure. The investigation is also conducted on the hypomagnesaemia and on the steroid-osteoporosis models. The fourth chapter focuses on the mechanism of functionalization of the surface of carbon copper-containing nanostructures. The authors also discuss the influence of sp-elements of functional groups towards the formation of the chemical bond with the atoms on the surface of nano-structures and the subsequent change of their properties. In the fifth chapter a comparative analysis of elemental and structural composition of nanocrystaline tantalum powders (used in capacitors production) is provided. Phase transformations in nanostructured steel (VNC-2) at heat are discussed in the sixth chapter. The formation of the material structure from the nano-sized \(TiO_2\) powder during sintering process is studied in the seventh chapter. Applications in medical diagnosis of cancer based on the study of the adsorption of technetium-99m alumina nano-sized structures are presented in the eighth chapter. In the ninth chapter the authors discuss nano structures obtained via SPD processes. In the tenth chapter the behavioral simulation of the electrospinning process using bead-spring model is presented. The second part of the book comprises of five chapters from eleven to fifteen. The eleventh chapter focuses on the structural condition of the amorphous alloys surface and the manner in which it influences the shape of the concentration profiles reflecting the distribution of the components in the depth of the alloy. Chapter twelve discusses the synthesis of ultrafine metal oxide particles in the polymer matrix of ultra high molecular weight polyethylene. Updates on two cases studies on polyanilines are discussed chapter thirteen. A study of heat protection polymer materials containing silicon carbide and perlite are central in the fourteenth chapter. In chapter fifteen the authors present a method for the increase of thermal stability of filled polymers. The third part of the book, Insights in modeling and chemical physics, comprises of chapters sixteen to twenty-five. In chapter sixteen the authors propose a mathematical model describing a particles dynamic motion on centrifugal shock mill blades. Chapter seventeen discusses the condensation-lingual captivity associated with oil gas in thin-walled pipes on multiple speeds. Chapter eighteen is dedicated to the study of numerical approaches to model laminar diffusion combustion. In chapter nineteen the authors discuss a mathematical model of flow with homogeneous condensation. A simulation of phase transformations in the Fe-Cr alloys in air at high temperatures is presented in Chapter twenty. The improvement of the approach to the organization of ecological monitoring of natural environments is presented in chapter twenty-one. A method of synthesis of diamond precursor for forming diamond films on tungsten carbide materials is presented in Chapter twenty-two. Chapter twenty-three focuses on a method for developing a prototype immunosensor based planar graphite electrode for the study of the effect of non-specific binding of antibodies and the formation of the analytical signal. Chapter twenty-four presented the modeling of the 2-(pyridin-2-yl)-1H-benzimidazol intramolecular dynamics. A molecular modeling of ROOH by experimental NMR \(^{13}C\) spectroscopy method is discussed in chapter twenty-five.NEWLINENEWLINEThe approach of each topic and the multitude of references make this book suitable to a wide range of audiences from graduate students to established researchers.