Lithium and oxygen interaction plays a cornerstone role in lithium ion and lithium air batteries and lithium based technologies. In this way, oxidation and reduction of neutral and CHARGEd lithium is the key process in its application as power source and sustainable energies. Since both oxidation and reduction are based on CHARGE transfer in molecular scale, they can be analyzed via electronic structure changes. Two types of fragmentations for CHARGEd complexes were suggested, in which the positive CHARGE was located on either lithium or oxygen fragment. Deformation DENSITY analysis is a recently developed technique for identification of different intermolecular interactions in the context of quantum chemical language. In this analysis, the molecular orbitals of isolated fragments were employed to build non-interacting and anti-symmetrized fragments and the corresponding DENSITY matrices to find deformation DENSITY matrix of each one. In the present study, two types of deformation DENSITY including kinetic energy pressure and relaxation analyses were accomplished for lithium and oxygen interaction at B3LYP/6-311+G* theoretical level. Electronic deformation orbitals responsible for CHARGE transfer were identified with respect to their eigenvalues. The results showed how these two competed with each other in neutral and CHARGEd complexes with different fragmentations.

Distance-based clustering methods categorize samples by optimizing a global criterion, finding ellipsoid clusters with roughly equal sizes. In contrast, DENSITY-based clustering techniques form clusters with arbitrary shapes and sizes by optimizing a local criterion. Most of these methods have several hyper-parameters, and their performance is highly dependent on the hyper-parameter setup. Recently, a Gaussian DENSITY Distance (GDD) approach was proposed to optimize local criteria in terms of distance and DENSITY properties of samples. GDD can find clusters with different shapes and sizes without any free parameters. However, it may fail to discover the appropriate clusters due to the interfering of clustered samples in estimating the DENSITY and distance properties of remaining unclustered samples. Here, we introduce Adaptive GDD (AGDD), which eliminates the inappropriate effect of clustered samples by adaptively updating the parameters during clustering. It is stable and can identify clusters with various shapes, sizes, and densities without adding extra parameters. The distance metrics calculating the dissimilarity between samples can affect the clustering performance. The effect of different distance measurements is also analyzed on the method. The experimental results conducted on several well-known datasets show the effectiveness of the proposed AGDD method compared to the other well-known clustering methods.

In the present work, an extensive theoretical calculation study on Histidine-Histidine dipeptide in gas phase is done by using DFT method with Gaussian 98 program. Through investigations on the molecular geometries of this molecule it is found that there is six rings in the molecules not two rings. The presence of four intramolecular hydrogen bonds is responsible for the formation of additional four rings besides two imidazole rings which gives more stability to the molecule. The quantum theory of atoms in molecules (QTAIM) proves these strong intramolecular hydrogen bonds in the title dipeptide.

By studying the properties of matter during heavy-ion collisions, a better understanding of the Quark-Gluon plasma is possible. One of the main areas of this study is the calculation of the magnetic field, particularly how the values of conductivity affects this field and how the field strength changes with proper time. In matching the theoretical calculations with results obtained in lab, two different models for CHARGE DENSITY distribution inside ions is used. In this study, after explanation of some theoretical background, the magnetic field contribution of the spectators and participants in Pb-Pb ion collision is calculated in a conductive medium and vacuum. Results are compared using two different nuclear CHARGE DENSITY models.

Power draw is one of the key parameters to control mill performance. It is dependent on various factors such as CHARGE DENSITY, ore characteristics, ball sizes and type of the mill (AG, SAG, ball mill). In calculation of mills power draw, voidage and the fraction filled by the voidage in the CHARGE is essential. In estimation of power draw, for the voidage between the balls a value of 40% is assumed for all the ball sizes. In this study it was found that the voidage between balls largely depends on the balls shapes and size distribution. The voidage between balls for 8, 9, 10, 11 and 12 mm ball sizes in both single size and seasoned balls was measured. By decreasing the ball size from 12 mm to 8 mm, the voidage decreased from 39.0% to 37.8%. The voidages with Bond chain with 11.4 and 7.6 mm top size balls were measured 36.0 and 35.2%, respectively. The effect of CHARGE DENSITY on power draw was studied through scale-downing the ball size distribution of the Sarcheshmeh ball mills at the start up and the crush stop in a laboratory container. The voids of the two distributions were measured to be 33.5 and 36.1%, respectively. The difference in the amount of calculated power draw for these values of voidage was equal to 164 kW, which is equivalent to the weight of 15 tons of balls. An equation was proposed to correct the effect of bulk DENSITY on calculation of ball mill power draw.

The Si surface CHARGE sheet DENSITY of the p-Si/Si0.81 Ge0.19/Si inverted remote doped structures is evaluated in this paper. Owing to the existence of a quantum well (QW) in the valance band in the alloy layer (SiGe) of this structure, a two-dimensional hole gas (2DHG) is formed near the Si/SiGe/Si lower (Inverted) interface. The area (sheet) DENSITY nh of 2DHG, which depends on the Ge content and other structural parameters in the alloy, is strongly affected by the surface CHARGE DENSITY nsur on the Si cap layer thus, increasing in proportional to the cap thickness. It can be concluded, through theoretical and experimental comparison, that the Si surface CHARGE DENSITY in the structures under study, increases within the range of [(1-2.5)±0.2] x 1011/cm2 as the cap becomes thinner (400-150nm). Moreover, the position of Fermi level with respect to valance band edge at the surface is estimated to be DEFV=(0.5±0.05) eV.

Understanding and accurate estimation of electrochemical parameters play a pivotal role in enhancing the performance and efficiency of electrochemical systems like batteries and fuel cells. The exchange current DENSITY and CHARGE transfer coefficient are particularly critical factors as they are directly related to the shape and structure of the battery electrodes and influence the electrochemical processes occurring within electrodes of the battery. Considering a fixed value for these parameters for a type of battery is not accurate due to the varying shapes and structures of electrodes in different batteries. This paper presents a comprehensive mechanistic approach to determine these electrochemical coefficients based on a combination of experimental testing, one dimensional computational fluid dynamics simulation, and optimization. This study focuses on the investigation of a 4  ampere-hour lead-acid battery (IBIZA) with the determination of anodic and cathodic exchange current densities and CHARGE transfer coefficients for both the lead and lead oxide electrodes, respectively. Mentioned parameters are derived for two scenarios (one-step constant current disCHARGE and two-step constant current disCHARGE). The values of  α_a, α_c and i0 for Pb and PbO2 for scenario one with 0.2 C_{rate} are found to be  1.95, 0.05, 9.99 *10^{-3}, 0.05, 1.95 and 3.05 * 10^{-4} and  with 0.2 C_{rate} are 9.98 *10^{-3}, 0.75, 1.25, 9.69 * 10^{-3}, 0.97 and 1.03, respectively.  Mentioned parameters for scenario two are found to be  0.6, 1.4, 2.70 *10^{-3}, 0.6, 1.4 and 2.40 * 10^{-4}, respectively.