Quantification of Semi-Volatile Oxygenated Components of Pyrolysis Bio-Oil by Gas Chromatography/Mass Spectrometry (GC/MS). Laboratory Analytical Procedure (LAP)
This is a Laboratory Analytical Procedure (LAP) for bio-oil analysis.
09 BIOMASS FUELS↗
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Determination of Hydroxyl Groups in Pyrolysis Bio-oils using 31P NMR: Laboratory Analytical Procedure (LAP)
This is a Laboratory Analytical Procedure (LAP) for pyrolysis bio-oil.
09 BIOMASS FUELS↗
Determination of Carbonyls in Pyrolysis Bio-oils by Potentiometric Titration. Faix Method. Laboratory Analytical Procedure (LAP)
This is a Laboratory Analytical Procedure (LAP) for bio-oil analysis.
09 BIOMASS FUELS↗
ATMOSPHERIC CHEMISTRY FOR ASTROPHYSICISTS: A SELF-CONSISTENT FORMALISM AND ANALYTICAL SOLUTIONS FOR ARBITRARY C/O
We present a self-consistent formalism for computing and understanding the atmospheric chemistry of exoplanets from the viewpoint of an astrophysicist. Starting from the first law of thermodynamics, we demonstrate that the van’t Hoff equation (which describes the equilibrium constant), Arrhenius equation (which describes the rate coefficients), and procedures associated with the Gibbs free energy (minimization, rescaling) have a common physical and mathematical origin. We address an ambiguity associated with the equilibrium constant, which is used to relate the forward and reverse rate coefficients, and restate its two definitions. By necessity, one of the equilibrium constants must be dimensionless and equate to an exponential function involving the Gibbs free energy, while the other is a ratio of rate coefficients and must therefore possess physical units. We demonstrate that the Arrhenius equation takes on a functional form that is more general than previously stated without recourse to tagging on ad hoc functional forms. Finally, we derive analytical models of chemical systems, in equilibrium, with carbon, hydrogen, and oxygen. We include acetylene and are able to reproduce several key trends, versus temperature and carbon-to-oxygen ratio, published in the literature. The rich variety of behavior that mixing ratios exhibit as a function of the carbon-to-oxygen ratio is merely the outcome of stoichiometric book-keeping and not the direct consequence of temperature or pressure variations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Immersive Analytics in Critical Spatial Domains: From Materials to Energy Systems
Immersive analytics (IA) leverages virtual reality, augmented reality, and mixed reality to transform how users interact with complex datasets across domains such as science, industry, and education. These immersive technologies offer spatial and multimodal environments that foster intuitive exploration, but they also introduce challenges related to cognitive load, interface design, and system performance. Here, this article presents a comprehensive review of visualization techniques, interaction models, and multimodal inputs utilized in IA. Drawing on case studies in scientific visualization, industrial training, and educational communication, we examine both the potential and limitations of current systems. Finally, we propose future research directions, focusing on real‐time collaboration, adaptive user interfaces, and scalable data exploration strategies to advance the field.
99 - GENERAL AND MISCELLANEOUS↗
An Analytical Bond Order Potential for Mg-H Systems
Magnesium–based materials provide some of the highest capacities for solid–state hydrogen storage. However, improving their performance rely on a comprehensive understanding of thermodynamic and kinetic limitations at various stages of (de)hydrogenation. Complexity arises because unlike interstitial metal hydrides that retain the same crystal structures of the underlying metals, MgH2 and other magnesium–based hydrides undergo dehydrogenation reactions that are coupled to a structural phase transformation. As a first step towards enabling molecular dynamics studies of thermodynamics, kinetics, and (de)hydrogenation mechanisms of Mg–based solid–state hydrogen storage materials with changing crystal structures, we have developed an analytical bond order potential for Mg–H systems. We demonstrate that our potential accurately reproduces property trends of a variety of elemental and compound configurations with different coordinations, including small clusters and bulk lattices. More importantly, we show that our potential captures the relevant (de)hydrogenation chemical reactions 2H (gas) –> H2 (gas) and H (gas) + Mg (hcp) –> MgH2 (rutile) within molecular dynamics simulations. This verifies that our potential correctly prescribes the lowest Gibbs free energies to the equilibrium H2 and MgH2 phases as compared to other configurations. As a result, it also indicates that our molecular dynamics methods can directly reveal atomic processes of (de)hydrogenation of the Mg–H systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method
The fragment molecular orbital method in GAMESS is parallelized in a multithreaded OpenMP implementation combined with the MPI version of the two-level generalized distributed data interface. The energy and analytic gradient in gas phase and the polarizable continuum model of solvation are parallelized in this hybrid three-level scheme, achieving a large memory footprint reduction and a high parallel efficiency on Intel Xeon Phi processors. The parallel efficiency is demonstrated on the Stampede2 and Theta supercomputers using up to 2048 nodes (262 144 threads).
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Optimization of turbine design in wind farms with multiple hub heights, using exact analytic gradients and structural constraints
Wind farms are generally designed with turbines of all the same hub height. If wind farms were designed with turbines of different hub heights, wake interference between turbines could be reduced, lowering the cost of energy (COE). This paper demonstrates a method to optimize onshore wind farms with two different hub heights using exact, analytic gradients. Gradient-based optimization with exact gradients scales well with large problems and is preferable in this application over gradient-free methods. Our model consisted of the following: a version of the FLOw Redirection and Induction in Steady-State wake model that accommodated three-dimensional wakes and calculated annual energy production, a wind farm cost model, and a tower structural model, which provided constraints during optimization. Structural constraints were important to keep tower heights realistic and account for additional mass required from taller towers and higher wind speeds. We optimized several wind farms with tower height, diameter, and shell thickness as coupled design variables. Our results indicate that wind farms with small rotors, low wind shear, and closely spaced turbines can benefit from having two different hub heights. A nine-by-nine grid wind farm with 70-meter rotor diameters and a wind shear exponent of 0.08 realized a 4.9% reduction in COE by using two different tower sizes. If the turbine spacing was reduced to 3 diameters, the reduction in COE decreased further to 11.2%. Allowing for more than two different turbine heights is only slightly more beneficial than two heights and is likely not worth the added complexity.
17 WIND ENERGY↗
Chapter 7: Predictive Analytics in Future Power Systems: A Panorama and State-of-the-Art of Deep Learning Applications
The challenges surrounding the optimal operation of power systems are growing in various dimensions, due in part to increasingly distributed energy resources and a progression towards large-scale transportation electrification. Currently, the increasing uncertainties associated with both renewable energy generation and demand are largely being managed by increasing operational reserves - potentially at the cost of suboptimal economic conditions - in order to maintain the reliability of the system. This chapter looks at the big picture role of forecasting in power systems from generation to consumption and provides a comprehensive review of traditional approaches for forecasting generation and load in various contexts. This chapter then takes a deep dive into the state-of-the-art machine learning and deep learning approaches for power systems forecasting. Furthermore, a case study of multi-time-horizon solar irradiance forecasting using deep learning is discussed in detail. Smart grids form the backbone of the future interdependent networks. For addressing the challenges associated with the operations of smart grid, development and wide adoption of machine learning and deep learning algorithms capable of producing better forecasting accuracies is urgently needed. Along with exploring the implementation and benefits of these approaches, this chapter also considers the strengths and limitations of deep learning algorithms for power systems forecasting applications. This chapter, thus, provides a panoramic view of state-of-the-art of predictive analytics in power systems in the context of future smart grid operations.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Analytic bounds on late-time axion-scalar cosmologies
The cosmological dynamics of multiple scalar/pseudoscalar fields are difficult to solve, especially when the field-space metric is curved. This presents a challenge in determining whether a given model can support cosmic acceleration, without solving for the on-shell solution. In this work, we present bounds on late-time FLRW-cosmologies in classes of theories that involve arbitrary numbers of scalar and pseudoscalar fields coupled both kinetically (leading to a curved field space metric) and through scalar potentials. Such bounds are proven analytically, independently of initial conditions, with no approximation in the field equations and without referring to explicit solutions. Besides their broad applications to cosmological model building, our bounds can be applied to studying asymptotic cosmologies of certain classes of string compactifications.
79 ASTRONOMY AND ASTROPHYSICS↗
Analytical Energy Dispersive X-Ray Fluorescence Measurements with a Scanty Amounts of Plant and Soil Materials
Elemental evaluations in scanty powdered material have been made using energy dispersive X-ray fluorescence (EDXRF) measurements, for which formulations along with specific procedure for sample target preparation have been developed. Fractional amount evaluation involves an itinerary of steps; (i) collection of elemental characteristic X-ray counts in EDXRF spectra recorded with different weights of material, (ii) search for linearity between X-ray counts and material weights, (iii) calculation of elemental fractions from the linear fit, and (iv) again linear fitting of calculated fractions with sample weights and its extrapolation to zero weight. Thus, elemental fractions at zero weight are free from material self absorption effects for incident and emitted photons. The analytical procedure after its verification with known synthetic samples of macro-nutrients, potassium and calcium, was used for wheat plant/ soil samples obtained from a pot experiment.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Spectro Analytical, Computational and In Vitro Biological Studies of Novel Substituted Quinolone Hydrazone and it’s Metal Complexes
Some novel transition metal [Cu (II), Ni (II) and Co (II)] complexes of nalidixic acid hydrazone have been prepared and characterized by employing spectro-analytical techniques viz: elemental analysis, {sup 1}H-NMR, Mass, UV–Vis, IR, TGA-DTA, SEM-EDX, ESR and Spectrophotometry studies. The HyperChem 7.5 software was used for geometry optimization of title compound in its molecular and ionic forms. Quantum mechanical parameters, contour maps of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) and corresponding binding energy values were computed using semi empirical single point PM3 method. The stoichiometric equilibrium studies of metal complexes carried out spectrophotometrically using Job’s continuous variation and mole ratio methods inferred formation of 1:2 (ML{sub 2}) metal complexes in respective systems. The title compound and its metal complexes screened for antibacterial and antifungal properties, exemplified improved activity in metal complexes. The studies of nuclease activity for the cleavage of CT- DNA and MTT assay for in vitro cytotoxic properties involving metal complexes exhibited high activity. In addition, the DNA binding properties of Cu (II), Ni (II) and Co (II) complexes investigated by electronic absorption and fluorescence measurements revealed their good binding ability and commended agreement of K{sub b} values obtained from both the techniques. Molecular docking studies were also performed to find the binding affinity of synthesized compounds with DNA (PDB ID: 1N37) and “Thymidine phosphorylase from E.coli” (PDB ID: 4EAF) protein targets.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
On One Numerical-Analytic Method for the Solution of One-Dimensional Quasistatic Problems of Thermoelasticity for Thermosensitive Bodies of Simple Geometry
We propose a procedure for the numerical-analytic solution of one-dimensional problems of thermoelasticity for bodies of simple geometry based on the representation of temperature dependences of the physicomechanical characteristics of materials in the form of piecewise constant functions of temperature and the application of the Kirchhoff substitution and the methods of generalized functions. This procedure enables us to study one-dimensional nonstationary thermal and quasistatic stress-strain states under the combined thermal and force action with controlled reliability.
36 MATERIALS SCIENCE↗
Numerical and Analytical Methods of Study of Stochastic Systems with Delay
This paper is a brief review of methods of qualitative and quantitative study of various classes of stochastic systems with aftereffect. We describe schemes of analysis of stochastic ordinary and partial differential and integrodifferential equations, which are also applicable for their deterministic analogs. These numerical and analytical schemes are implemented in the software package Mathematica and in the language Intel Fortran.
97 MATHEMATICS AND COMPUTING↗
Generalized Pointwise Hölder Type Conditions of Order Less Than Two for an Analytic Function and Its Modulus
The results of a recent paper by A. V. Vasin, S. V. Kislyakov, and the author on the relationship between the local boundary smoothness of an analytic function and local boundary smoothness of its modulus are extended to the case of generalized pointwise Hölder type conditions of order between one and two.
97 MATHEMATICS AND COMPUTING↗
Geometric Aspects of Analytic Functions
We study a pair of surfaces associated with a function analytic in a domain G, establish relations between the coefficients of the first (second) fundamental quadratic forms of these surfaces and prove theorems on their invariance under conformal transformations.
97 MATHEMATICS AND COMPUTING↗
The analytic solution for the power series expansion of Heun function
The Heun function generalizes all well-known special functions such as Spheroidal Wave, Lame, Mathieu, and hypergeometric {sub 2}F{sub 1}, {sub 1}F{sub 1} and {sub 0}F{sub 1} functions. Heun functions are applicable to diverse areas such as theory of black holes, lattice systems in statistical mechanics, solution of the Schrödinger equation of quantum mechanics, and addition of three quantum spins. In this paper I will apply three term recurrence formula (Y.S. Choun, (arXiv:1303.0806), 2013) to the power series expansion in closed forms of Heun function (infinite series and polynomial) including all higher terms of A{sub n}’s. Section 3 contains my analysis on applying the power series expansions of Heun function to a recent paper (R.S. Maier, Math. Comp. 33 (2007) 811–843). Due to space restriction final equations for the 192 Heun functions are not included in the paper, but feel free to contact me for the final solutions. Section 4 contains two additional examples using the power series expansions of Heun function. This paper is 3rd out of 10 in series “Special functions and three term recurrence formula (3TRF)”. See Section 5 for all the papers in the series. The previous paper in series deals with three term recurrence formula (3TRF). The next paper in the series describes the integral forms of Heun function and its asymptotic behaviors analytically. -- Highlights: •Power series expansion for infinite series of Heun function using 3 term rec. form. •Power series for polynomial which makes B{sub n} term terminated of Heun function. •Applicable to areas such as the Teukolsky equation in Kerr–Newman–de Sitter geometries.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Analytical solutions of the Dirac equation under Hellmann–Frost–Musulin potential
The approximate analytical solutions of the Dirac equation with Hellmann–Frost–Musulin potential have been studied by using the generalized parametric Nikiforov–Uvarov (NU) method for arbitrary spin–orbit quantum number k under the spin and pseudospin symmetries. The Hellmann–Frost–Musulin potential is a superposition potential that consists of Yukawa potential, Coulomb potential, and Frost–Musulin potential. As a particular case, we found the energy levels of the non-relativistic limit of the spin symmetry. The energy equation of Yukawa potential, Coulomb potential, Hellmann potential and Frost–Musulin potential are obtained. Energy values are generated for some diatomic molecules.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗