Water is the main component of human food, being also of extreme need for household and industrial. However, the water is mankind's most important resource after the air. Economic development and population growth are hugely increasing both the demands on existing resources of water and the environmental pollution in many parts of the world. The development of effective methods to improve the freshness and cleanness of sufficient quantities of water is necessary. The first part of the book contains papers on drinking water standards, watershed protection, and source water composition and its properties in different regions as the distribution system of the U.S, water supplies in the Logone valley (Chad-Cameroon), thermokarst lake waters of western Siberia and groundwater in Sukhodol Bay. The next part of the book gives an overview of the methods for water monitoring and quality evaluation of water pollution level. Optical molecular method and biological monitoring to detect and distinguish a wide range of impurities are discussed. Other methods, which use single factor pollution index, comprehensive pollution index and self-propelled nanomotors to explore the main water pollutants, are outlined. The traditional treatment technologies, discussed in the third part of the book, remain ineffective for providing cleaned water due to increasing demand of the water supplies. Nanotechnology-based multifunctional and highly efficient processes are providing affordable solutions to water/wastewater treatments that do not rely on large infrastructures or centralized systems. Other techniques for water treatment as adsorption and photocatalytic ozonation, due to their simple operation and effectiveness, are demonstrated to be between of the most effective and convenient approaches. Mostly, the pollutants in the environment include a different group of compounds, as pharmaceuticals drugs, personal-care products, surfactants, industrial additives and agents, heavy metal and toxic mineral. In this book are given examples from each of the groups mentioned above.

Electrochemistry has been undergoing noteworthy transformations in the last few decades. Such evolution is due to a number of possibility and applications of its methods in the industry, medicine and in the field of analysis. The book focus on the recent trends and achievements connected to electrochemical processes involving metal complexes.The first part of the book deals with important aspects of electroplating, including a discussion of co-deposition of metals and formation of alloys. All this processes are widely used in many industrial applications due to their benefits in improving the corrosion fatigue life, conductivity of supercritical fluid electrolytes, in increasing the magnetocrystalline anisotropy and for designing of new nano-catalysts for electro-oxidation reactions. Other particular emphasis in the book is given to the using of electrochemical techniques to the field of modern analysis. Here are presented papers that report various electroanalytical techniques for determination of anti-HIV drugs, bond energy and heavy metals in solution. The last part of the book contains researches of the new metal-organic complexes and their applications. In particular, some of the promising examples for optoelectronic applications are discussed. Other interesting applications of the metal complexes are their potential uses as bioimaging and anti-cancer agents, biological sensors and antibacterial agents. The new applications of the electrochemistry for solving of environmental issues as the corrosion of materials and metal losses are also discusses in this part. The articles collected in this book will be useful, effective, and beneficial to physicists, chemists, engineers and especially electrochemists.

In the last years, the macromolecular chemistry and physics made remarkable progress. From particular subject for engineers interested in specific fields, it developed into one of the fundamental discipline in the science. For this reason, the essential study of the physical and chemical properties of the polymeric materials is required, while their applications have very fast progress, crossing the boundaries between disciplines. All of the above is the inspiration for the set of research articles presented in this book that report the last updates and developments of macromolecular science and polymer engineering. The book has been divided into three parts: synthesis, properties and applications of the polymeric materials. Every part presents interdisciplinary studies on the state-of-arts of each topic under consideration through a combination of overviews and original results. The book begins with introducing the methods in which the macromolecular materials are synthesized. Polymer synthesis is a complex procedure and can take place in a variety of ways. Methods as natural photosynthesis, template, high-throughput and ring-opening polymerization are discussed.The second part of the book looks at new materials with unique properties as optical non-linearity, adhesion and strength. Area of particular interest is the tensile strength, which is important for a material that is going to be stretched as the fibers. The last part of the book contains researches of the new polymeric materials and their application. In particular, some of the most promising biodegradable polymers such as polylactide and polyhydroxyalkonoates are discussed. Synthetic pathways, favorable properties and utilization of these attractive polymer families are outlined. Other interesting application of the macromolecular materials is the drug delivery. As example of drug delivery vehicle is shown the core cross-linked star polymers and their potential application in cancer treatment. Smart biomaterial for tissue engineering, protein-polymer nano-machines and different polymer optical fibers for applications in textile fabrics are also reported.

This book aims to report recent advances and applications in the field of the molecular physics and quantum chemistry. The molecular physics and quantum chemistry study how to predict and clarify the structure, the properties and the dynamics of atoms and molecules. Selections of theoretical and experimental techniques are included beside their application to systems at different level of complexity and nature. The fundamental equation in the quantum chemistry is the Schroedinger equation that is unbearable to be solved exactly for real systems. For this reason, the development of proper models for the description of the effects of electron correlation is key component of the theory. The methods in the quantum chemistry can be divided into those that aim at solving the Schroedinger equation by assuming a certain mathematical form for a wave function (i.e. Hartree-Fock methods) and those that do not engage a wave function explicitly (i.e. DFT, Density Functional Theory). These methods and their applications in different fields are discussed in the first section of the book with a broader discussion given to DFT methods - the most prominent approaches of the modern quantum chemistry. The second part of the book looks at experimental aspects of the molecular physics including various types of spectroscopy. This latter studies the interaction between electromagnetic radiation in all its forms and matter. The interaction can induce electronic excitations, molecular vibrations or nuclear spin orientations. The calculations of the spectrum of the molecules by theoretical methods are also discussed. The remaining content of this book focuses on methods that follow the laws of classical mechanics as the Molecular Dynamics (MD) method and Monte Carlo (MC) simulations. The MD method is a numerical technique of statistical mechanics for integration of the equations of motion for a many-particles system. On the other hand, the objective of a Monte Carlo simulation is to generate an ensemble of representative configurations under specific thermodynamics conditions for a complex macromolecular system applying random perturbations to the system. Both of the methods produce trajectories which can be used to evaluate various structural, transport, and thermodynamic properties of the system. The exposition in the book is made from first principles to classical methods to support a better understanding of the potentialities, restrictions and applications of the methods used in molecular physics and quantum chemistry. Crossing the boundaries between several computational and experimental techniques, this book aims to be of interest to a broad auditory, including experimental and theoretical physicists, chemists and biologist.

Group theory studies that has been considered by physicists as a very valuable tool for the clarification of the symmetry aspects of physical problems. The book intents to describe in detail the most important fundamental ideas of the group theory, its significant developments and various applications in: Hamiltonian systems, nonlinear systems, thermo-fluid dynamics, quantum mechanics and solid-state physics. In particular, different applications of Lie's group theory to the above said fields are shown.The examination of the exact solutions of nonlinear equations takes an important place in physics. One of the noteworthy and efficient methods for gaining solutions of systems of nonlinear differential equations is the classical symmetries method, also called Lie's group analysis. This method is employed for the constructions of solutions for the magnetohydrodynamic (MHD) flow of an upper-convected Maxwell (UCM) fluid over a porous shrinking wall, for the boundary layer equations for the Sisko fluid, and for a two-dimensional, unsteady flow and heat transfer of a viscous fluid over a surface in the presence of variable suction/injection. Another interesting application about the design of Lie's group integrators of multibody system dynamics is presented. The quantum behavior of a physical system is a natural consequence of its symmetries. Hence, it is a fundamental to study the invariants of symmetry groups of them. In particular, invariant bilinear forms are very important for quantum physics, because these forms provide the link between mathematical description and experimental observations. The group theoretical analysis of the electronic and vibrational structure of the trimethine cyanine dye molecules is described. Other example of application of the group theory in the quantum mechanics is the establishment of a method for the description of an interacting spin-0 particle. The electronic energy band structure is a basic theory in condensed matter physics and can be used to study many physical properties of crystal materials. Here are presented a general method to unfold energy bands of supercell calculations to a primitive Brillouin zone and the results of the symmetry classification of the electron energy bands in graphene and silicene. The band degeneracy at high symmetry points or the existence of energy gaps, usually reflect the symmetry of the crystal, and this property is analyzed by considering two-dimensional (2D)-hexagonal lattices.

Atomic, molecular and optical physics (AMO Physics) is the study of the interaction between light and matter. These interactions are investigated on various scales (from the atomic to molecular level) with the purpose to find answers to important scientific questions. All that is the driving reason to extent the research opportunities in atomic, molecular and optical physics to a broad range of topics. The first part of the book presents the leading investigations in the theoretical and experimental study of the atomic systems. The Hartree-Fock and multiconfiguration Hartree-Fock methods are discussed on the example of neutral oxygen. The Green's function technique is used for the calculation of self-interaction part of the GW self-energy on atomic hydrogen. A relativistic model for valuating of radiation transition parameters in spectra of multicharged ions is described. The experimental aspect of the atomic physics by describing in details the flame atomic absorption spectrometry for determining of trace amount of metals is also included in the book. The second part starts with a discussion of molecular structures from computational and theoretical perspective. A larger space is given to the application of the DFT methods to systems at different levels of complexity and nature. A theoretical study of topological indices of a molecular structure, which can provide us a basis for the manufacturing of drugs and chemical materials without using of experiments, is also discussed. The last articles of this book section look at the experimental aspects of the molecular physics involving various types of spectroscopy. A brief description of the basic ideas behind these techniques is given, with emphasis on the Raman, Electronic, Infrared, NMR, X-Ray and Mass spectroscopy. The last part of the book presents a collection of articles whose main topic is the optical physics, which studies the dynamical interactions of atoms and molecules with electromagnetic fields. Michelson-Morley Interferometer (MMI) is an example of an optical device where one, in terms of intensity measurements, can exhibit the difference between classical and quantum-mechanical light. Other optical devices that have wide applications are the lasers. Moreover, nonlinear phenomena have many attractive features for modifications of optical properties, but its potential has not been yet fully explored. Here are discussed examples of nonlinear pulse shaping in fibres both for pulse generation and for nonlinear light emission of single gold optical antennas.

Computer-based numerical and statistical techniques have the purpose to improve performance and minimize error in problem-solving application. For example, in signal processing that considers signals as stochastic processes, using their statistical properties; in climatology and climate monitoring to attempt for weather prediction and to reveal alterations in the environment; in demography where the statistical study of an entire population is performed, statistical methods can be applied to any kind of population character that varies over a time or space. For such reasons, the application of both numerical analysis and statistical sciences has become a fundamental knowledge of all the modern engineers and scientists. The contents of this book cover several advanced applications of numerical and statistical procedures in many different fields. In particular, numerical stability analysis, numerical integration methods for differential and integral equations, numerical differentiation, time-series and images statistical analysis, and Monte Carlo methods. In the first section of book, the search of numerical solutions of first-order linear Fuzzy differential equations, of PDEs in two different problems of fluid dynamics and heat transfer, of nonlinear Sine-Gordon equation by modified cubic B-spline collocation method, and of nonlinear models of electrical transformers is discussed. Moreover, enough space is given to the analysis of the numerical stability in weather and climate models, and of the exponential convergence of particular forms of integral equations. At last, the problems both of differentiating a noisy and nonsmooth function avoiding the noise amplification of finite-difference methods, and of the computational cost of several numerical methods applied for solving of fractional differential equations are considered.In the second and last section of the book, different examples of statistical analysis and of application of Monte Carlo (MC) methods are shown in several fields. In particular, the statistical study of time series with scaling indices, and the application of wavelet-based analysis and a sliding window-based method for extracting spatiotemporal patterns are discussed. Moreover, the statistical evaluation both of a fully automated mammographic breast density algorithm, and of the effect of nano-CMOS spatial variability on integrated circuits is also studied. Lastly, three different examples of application of MC are provided: an integrated procedure for Bayesian inference using Markov chain MC methods; MC numerical simulations to solve non-stationary random responses of nonlinear multi-degrees-of-freedom Duffing systems subjected to evolutionary random excitations; and the comparison of classical MC methods and deterministic grid-based Boltzmann equation solvers implemented in a commercial treatment planning system for radiotherapy photon beam dose calculation.

Today's macromolecular physics is an interdisciplinary science that has been extended beyond its traditional essentials to fields as energy materials, biological systems, optics, electronics and nanotechnology. The key for all this possible applications lies on the macromolecular crystals and their particular properties. The book has been divided into three parts. The first one is dedicated to the microscopic structure of crystals, their morphology and defects from which depend on the physical and mechanical properties of macromolecular crystals. The defects of structure induce interesting application of the crystals and open up novel possibilities for defect engineering as unusual catalysts, self-organization of soft matter by defects, memory effects of topological origin and flow control of liquid crystals and colloid motion by defects. As methods to obtain the structure and morphology of the sample, are discussed the electron diffraction spectroscopy and the transition electron microscopy. The second part of the book concerns the discussion of the topics as the primary and secondary nucleation of crystals, their growth, annealing of crystals and solution, and melts crystallization of macromolecules. All these processes are examined in several types of sample presented with more details in the selected articles. Lastly, the third part of the book summarizes the knowledge of the melting of different macromolecular crystals. It is also presented an interesting application of melt-shear organization technique in order to prepare large-area inorganic/organic opal photonic crystal (OPC) and polymer inverse opal photonic crystal (IOPC), which show wide range of potential applications within the fields of optical (bio)sensing platforms, catalysis, display technologies, actuation systems and security materials.

In the last few years, an extended range of applications from medicine to material science has arisen a renewed interest in gels. These latter ones are dilute cross-linked systems, which manifests no flow when in the steady-state. This book reviews the recent advances in gel chemistry, considering their properties and applications. In particular, it treats supramolecular gels, metal-organic gels, hydrogels, dynamic covalent gels, polymer gels, and inorganic gels.

This book reviews the recent studies on the origin and evolution of atomic matter in the Universe, considering early Universe, interstellar regions, and the solar system. In particular, it focuses on the study of the Universe by spectroscopic observations, it examines the chemical history of the very early universe to the formation of first atoms, it treats of the creation of the higher elements in the heart of the stars, and it reviews the interstellar chemistry from the viewpoints of theory, experiments, models and observations. Moreover, it provides some examples of laboratory-based astrochemistry, and at last, it focuses on the evolutionary history of the moon and the inner solar system, and their Silica-rich volcanism.

Nuclear chemistry concerns the study of the properties of the chemical elements at varying the structure of the atomic nucleus. It is a highly interdisciplinary subfield of chemistry because its applications range over physical science, engineering, biology, and medicine. This book discusses theoretical and practical recent aspects of the field, focusing on nuclear structure and properties of heaviest elements, on radiative decays and their products, on nuclear forces and reactions of fission, on radiation detectors and radiochemical techniques.

Recent Techniques in Titrimetry explains various aspects of Titrimetry with an extensive information Gravimetric titration. It includes four different sections where section 1 and 2 are dedicated towards volumetric titration and gravimetric titration. Section 3 and 4 focus upon Isothermal titration calorimetry and Coulometric Titration. Provide the reader with the insights into the development of common laboratory method of quantitative chemical analysis, so as to understand the role of titration for various volumetric analysis.

Modelling of Molecular Properties: Theoretical Principles and Numerical Simulations considers various aspects of Modelling of Molecular Properties including an extensive historical overview of Theoretical Principles and Numerical Simulations in modelling of Molecular properties and related issues. It includes definitions and explanations related to Elements of Quantum Mechanics in greater depths which is appropriate for both beginners level as well as experts. Provides the reader with insights into the development and modelling of its properties, so as to understand the principles and simulations.

Countless studies have exhibited the fact that despite growing problems with resistance to antimicrobial agents amongst vital bacterial pathogens, the quantity of new antibiotics have been brought to the market has exposed a quick failure over the past several decades. Moreover, the requirement for alternative therapeutic possibilities as the antimicrobial peptides (AMPs) has become urgent. A complete understanding of the action of AMPs is of highest significance at a time when the first AMP is about to reach the market, both in terms of understanding the penalty of use and the design of improved drugs. The book begins with a short introduction that provides an overview of history, structure, classification and mechanism of action of the AMPs. In this book, AMPs are categorized by their target and mode of action. For natural AMPs, we will emphasis on those from eukaryotes. Part 1 focuses on antivirial AMPs that neutralize viruses by integrating into either the viral envelope or the host cell membrane. It appears to be difficult to predict antiviral activity based on secondary structures of peptides, for this reason are discussed AMPs with different structures as Mellitin (a-helix), Mastoparan (a-helix), Defensin (b-sheet) and Protegrin (b-sheet). Part 2 shows selected examples of natural antibacterial peptides. Antibacterial AMPs are the most studied AMPs and most of them are cationic, which target bacterial cell membranes and cause breakdown of the lipid bilayer structure. As consequence, Part 3 covers AMPs with an antifungal activity which has a unique structure-activity relationship because their sequences tend to be relatively rich in polar and neutral amino acids. Their mode of action was first described as involving either fungal cell lysis or interference with fungal cell wall synthesis. Antiparasitic peptides are a smaller group compared to other three AMP classes and they are the subject of the overview of Part 4. Finally, the last Part 5 focuses on novel strategies for designing of new synthetic AMPs. Clarification of the activity pathways as well as search of correlations between activity and features like hydrophobicity, hydrophilicity, charge, etc., will allow the developing of new artificial AMPs with augmented activity by means of appropriate amino acid replacements.

Molecular dynamics method is a numerical statistical mechanics technique for integration of the equations of motion for a many-particle system. The particle-particle interactions and the energy are quantified using the potentials and parameter sets of molecular-mechanics force fields. The resulting trajectories can then be used to evaluate various time-dependent structural, transport and thermodynamic properties of the system. In this book, Molecular Dynamics Simulations, it is presented the state-of-the-art in the field, from both a methodological and application perspective. The book begins with a brief introduction of the molecular dynamics simulations formalism. Important definitions and terminology, used later in the book, have been explained. For example, terms as integrators, SHAKE (or LINCS) algorithm, periodical boundary conditions, cutoff, ensemble and many others are considered in the introduction. Molecular dynamics simulations are suitable for describing of systems with extensive number of degrees of freedom such as the biologically relevant targets. The next parts contain collection of articles, which illustrate the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules. The topics covered of this book include: molecular dynamics simulations of biological membranes, proteins, polymers, peptides, and nanotubes.

The book entitled Coarse-Grained Molecular Dynamics Simulations provides an overview of the most used coarse-grained (CG) techniques and their applications on different systems. The CG methods offer results for larger systems over a long period of time that are not obtainable with the all-atom description of these systems. The thermodynamics-based, structural-based and force matching methods for constructing potentials, used in the building of effective CG models, are discussed in the first part of the book. In this part also is highlighted some significant application of the coarse-grained molecular dynamics simulations in biochemistry and medicine. The rest of the book gives a detailed description of different CG models, constructed for specific molecules and systems. Proteins and peptides, topic of part 2 of the book, are scientifically interesting objects, as well as, for their medical importance as potential drugs. Most of the current docking procedures are focused on all-atoms conformational adjustments and fail to reproduce large-scale protein motion. CABS-dock, which employs a coarse-grained representation of proteins, is one of the very few tools that allow unrestrained docking with large conformational freedom of the receptor. Another CG technique used for a description of protein folding and dynamics is the G?-like model in which each amino acid residue is represented as a single unified atom, and either an attractive or a repulsive interaction is defined between any two residues. In this part of the book are also shown interesting investigations of interactions of proteins with lipid bilayers on CG level. Computer modelling of very large bimolecular systems, such as long DNA and RNA cannot reach the all-atom resolution in a foreseeable future and this necessitates the development of CG approximations. Part 3 of the book present different CG models used for prediction of structures, solution properties and dynamics of DNAs and RNAs. The last part of the book, Coarse-Grained Models for Lipids, collect a big selection of researches in the area. The fundamental building blocks of all cell membranes are phospholipids. Phospholipid molecules can demonstrate more than one micellar structures, which play important role in drug delivery systems as well as in biological systems. The use of CG models in exploring a variety of structural and dynamic properties of large molecular systems built from lipid molecules is discussed in details. The CG-MD technique can provide a good approximation based on the selection of the interaction parameters, as well as filling the gap between theoretical and experimentally determined results. Although CG-MD has provided valuable information for understanding the different phenomenon, there is still limits in its application, but the continuous theoretical developments guarantee the fast progress of this area.

The studies of molecular machines and their application are very active at this moment because of their long-standing prospective. All that attention of the whole scientific community started with the award of the Nobel Prize for Chemistry to John Walker and Paul Boyer in 1997 for their work in elucidating the mechanism of the rotary generator of ATP in the mitochondrion. The expected benefits of their uses are now well known: ultimate size, possibility to design finely-tuned molecular devices and their low energy consumption. All above has inspired the design and synthesis of a variety of compounds that resemble macroscopic machinery. This book brought together different research works which discuss different strategies to synthesize and study molecules demonstrating original mechanical properties at the nanometre and at the atomic scale. The book is divided on three parts, as the first one provides detailed introduction to the field of molecular machines and motors, and their advances and perspectives. The next part of the book commences with a description of the functions of the molecular motors, including kinesins and dyneins, as well as their putative roles in Amyotrophic Lateral Sclerosis, after which R. Erickson et al. presents the significant evidence that cargos in vivo are carried by multiple motors. Three studies on molecular microtubule motors then follow - by M. Gazzola et al., by K. Bartoli et al. and by Z. Katsimitsoulia et al. This part ends with two articles which discuss the structure and role of the bacterial flagellar motor. The last third part gives a detailed review of real examples for natural and artificial molecular machines used in the practise. The area of knowledge for the molecular machine is expanding continuously. Therefore, molecular machines for sensing, for nucleotide recognition, and molecular machines involved in distinct steps in neurotransmitter release are also discussed here.

The book entitled Ab initio Calculations: Methods and Applications provides an overview of the most used ab initio quantum methods and their applications in different fields. Ab initio calculations offer results and details that are not obtainable from experimental data and a degree of assurance which is not accessible with the empirical methods. The methods Hartree-Fock, Moller-Plesset Perturbation theory and Coupled Cluster theory are discussed. Both their accuracy and computational performance are summarized in the first part of the book. The rest of the book is emphasizing on the significant advances in the implementation of the ab initio methods in the last years. Biological applications of the ab initio methods, subject to part 2 of the book, are mainly focused on the modelling of enzymatic catalysis and active-site chemistry. Here are also shown interesting investigations of other phenomena, such as tautomerism, occurring in nucleic acid bases and important for the stability of DNA, considering that tautomerism partially explains the structure of nucleic acids and their mutations. Another interesting phenomenon as molecular photostability happening in nitrogen containing heterocycles, DNA bases and base pairs is briefly described. In the last years, materials-science applications are fast developed and currently involve examination of highly complex structures. Both bulk and surface properties can be calculated for solids as the results are in excellent agreement with experimental data. Here a special attention is given to the investigation of materials with optical properties and of nanocrystals for potential use as electronic devices. The interest to the application of the ab initio methods to nanotechnology is quite recent and corresponds to the increasing applicability of these materials in various types of devices. The systems that have been considered in this book are carbon nanostructures as graphene, buckyballs and nanotubes. In particular, the special effect of the quantum-restricted size and structural modification on both chemical and electrical properties are investigated. The continuous theoretical developments and the decrease in the cost/performance of computing guarantee the fast progress of the ab initio calculations in the next years, advancing toward the goal of achieving a complete agreement with the experiments.

Scientific Principles and Technique of Optical Fabrication Processes deals with the scientific principles involved in the process of optical fabrication. It includes design and fabrication of fiber-optic nanoprobes for optical sensing, development of materials for next generation optical fiber and research progress of optical fabrication and surface-microstructure modification of sic. This book also discusses about effects of process parameters on material removal in vibration-assisted polishing of micro-optic mold, a review on methods for detection of subsurface damage, evaluation of the surface roughness based on acoustic emission signals in robot assisted polishing, laser damage resistance of polystyrene opal photonic crystals and impact of the polishing suspension concentration on laser damage of classically manufactured and plasma post-processed zinc crown glass surfaces.