Evaluating the Impact of Green Coffee Bean Powder on the Quality of Whole Wheat Bread: A Comprehensive Analysis.

The current investigation focuses on the effect of different concentrations of green coffee bean powder (GCBp) on the physicochemical, microbiological, and sensory characteristics of whole wheat bread (WWB). C1 bread formulation (containing 1% GCBp) exhibited the highest loaf volume, suggesting optimal fermentation. Moisture analysis revealed minor alterations in the moisture retention attributes of the bread formulations.

Toward Metal Extraction from Regolith: Theoretical Investigation of the Solvation Structure and Dynamics of Metal Ions in Ionic Liquids.

Lunar and Martian regoliths, containing feldspar, pyroxene, ilmenite, olivine, and aluminite minerals, are excellent sources of metals such as aluminum, sodium, magnesium, and iron. Ionic liquids (ILs), which are excellent solvents with extremely low vapor pressure and high electrochemical stability, can be potentially leveraged for extracting metals from regolith in an extra-terrestrial environment. A critical step in the solvation process, which determines the effectiveness of the IL solvent, is the formation of solvation shells around the metal cations.

Impact of iodine antisite (I) defects on the electronic properties of the (110) CHNHPbI surface.

The power conversion efficiency of perovskite solar cells can be significantly improved if recombination losses and hysteresis effects, often caused by the presence of structural and chemical defects present at grain boundaries and interfaces, can be minimized during the processing of photoactive layers. As a crucial first step to address this issue, we performed density functional theory calculations to evaluate the electronic structure of the energetically favored (110) perovskite surface in the presence of the widely reported I antisite defects. Our calculations indicate that the nature of trap states formed is different for the perovskite surface with exposed methylammonium (MAI) and lead iodide (PbI) terminating groups.

Electrochemical Stability Window of Imidazolium-Based Ionic Liquids as Electrolytes for Lithium Batteries.

This paper presents the computational assessment of the electrochemical stability of a series of alkyl methylimidazolium-based ionic liquids for their use as lithium battery electrolytes. The oxidation and reduction potentials of the constituent cation and anion of each ionic liquid with respect to a Li(+)/Li reference electrode were calculated using density functional theory following the method of thermodynamic cycles, and the electrochemical stability windows (ESW)s of these ionic liquids were obtained. The effect of varying the length of alkyl side chains of the methylimidazolium-based cations on the redox potentials and ESWs was investigated.

Combined deterministic-stochastic framework for modeling the agglomeration of colloidal particles.

We present a multiscale model, based on molecular dynamics (MD) and kinetic Monte Carlo (kMC), to study the aggregation driven growth of colloidal particles. Coarse-grained molecular dynamics (CGMD) simulations are employed to detect key agglomeration events and calculate the corresponding rate constants. The kMC simulations employ these rate constants in a stochastic framework to track the growth of the agglomerates over longer time scales and length scales.

A density functional theory based study of the electron transfer reaction at the cathode-electrolyte interface in lithium-air batteries.

The unique properties of ionic liquids such as a relatively wide electrochemical stability window and very low vapor pressure have made them promising candidates as electrolytes for improving the cyclic performance of lithium-air batteries. The local current density, which is an important parameter in determining the performance of lithium-air batteries, is a function of the rate constant of the electron transfer reactions at the surface of the cathode. In this study, a novel method based on Marcus theory is presented to investigate the effect of varying the length of the alkyl side chain of model imidazolium based cations and the operating temperature on the rates of electron transfer reactions at the cathode.

Molecular dynamics study of self-agglomeration of charged fullerenes in solvents.

The agglomeration of fullerenes in solvents is an important phenomenon that is relevant to controlled synthesis of fullerene-based nanowires as well as fullerene-based composites. The molecular aggregation in solvents depends on the atomistic interactions of fullerene with the solvent and is made complicated by the fact that fullerenes accrue negative surface charges when present in solvents such as water. In the present work, we simulated fullerenes of varying size and shape (C60, C180, C240, and C540) with and without surface charges in polar protic (water), polar aprotic (acetone), and nonpolar (toluene) solvents using molecular dynamics method.

Molecular modeling study of agglomeration of [6,6]-phenyl-C61-butyric acid methyl ester in solvents.

The molecular interactions between solvent and nanoparticles during photoactive layer formation in organic photovoltaic (OPV) cells influence the morphology of the photoactive layer and hence determine the power conversion efficiency. Prediction of optimal synthesis parameters in OPVs, such as choice of solvent, processing temperature, and nanoparticle concentration, requires fundamental understanding of the mechanisms that govern the agglomeration of nanoparticles in solvents. In this study, we used molecular dynamics simulations to simulate a commonly used organic nanoparticle, [6,6]-phenyl-C61-butyric acid methyl ester (PCBM), in various solvents to correlate solvent-nanoparticle interactions with the size of the agglomerate structure of PCBM.

Molecular dynamics simulations of glycine crystal-solution interface.

Glycine is an amino acid that has several applications in the pharmaceutical industry. Hence, growth of alpha-glycine crystals through solution crystallization is an important process. To gain a fundamental understanding of the seeded growth of alpha-glycine from aqueous solution, the (110) face of alpha-glycine crystal in contact with a solution of glycine in water has been simulated with molecular dynamics.

Enhancement in hydrogen storage in carbon nanotubes under modified conditions.

We investigate the hydrogen adsorbing characteristics of single-walled carbon nanotubes (CNTs) through fundamental molecular dynamics simulations that characterize the role of ambient pressure and temperature, the presence of surface charges on the CNTs, inclusion of metal ion interconnects, and nanocapillary effects. While the literature suggests that hydrogen spillover due to the presence of metallic contaminants enhances storage on and inside the nanotubes, we find this to be significant for alkali and not transition metals. Charging the CNT surfaces does not significantly enhance hydrogen storage.