bluuebunny/crossref_metadata_2025_split huggingface dataset:
Time‐Dependent Density Functional Theory, AIM Analysis, NLO, and Thermodynamic Properties of Propofol and Adsorption Effects of Propofol Drug over Carbon Nanotube (C56H16) as the Factor of Drug Delivery System
Authors: Dwivedi Apoorva , Narayan Vijay , Singh Vijay , Singh Vinod Kumar , Pandey Anoop Kumar 
Published: February 2023

AbstractThis article presents a comprehensive quantum chemical study of the Propofol molecule using the Density Functional Theory (DFT). The UV (Ultra Violet)plots, Non‐Linear Optical (NLO) properties' calculations, and Density Of State (DOS) plots are studied with the help of DFT using 6–311G (d, p) as the basis set. Quantum Theory of Atoms in Molecules (QTAIM) analysis shows weak intramolecular interactions of CH….O. The NLO calculations show that the molecule is a good candidate as a future nonlinear optical material. The parameters of NLO Propofol and Propofol (CH2)n, n = 1–5 are also calculated with the same level theory. During this study, we have mainly focused on the profile of its electronic properties, the vital vibrational modes during movement in the isolated gas phase, and a better understanding of the unbound interaction between drug propofol and carbon nanotubes [C56H16].
Humidity Effect on Ionic Conductivity of Composite Polymer Electrolytes
Authors: Raj Ashish , Mehrotra Kushal , Pandey S. P. , Jayakumar S. Venkatesan , Saxena Amit , Bhattacahrya Bhaskar 
Published: February 2023

AbstractThe solid polymer electrolytes (SPE) based electrochemical devices are an area of attention for more than two decades. The ability of thin‐film preparation and leakage proof over the liquid counterpart are the key factors of SPE. In the present work, two different compositions, 80–20 and 85–15, of PVA:KI has been used as a host polymer complex. Where further 10 wt% of p‐Si dispersed with PVA:KI complexes. Polymer films have been prepared with standard solution cast techniques, which are further characterized for their electrical conductivity by Electrical Impedance Spectroscopy (EIS). Also, the humidity effect on the ionic conductivity of these thin films is calculated. It is observed that the ionic conductivity of these polymer electrolytes films increases with 58%, 74%, and 89% humidity. To understand the change in this ionic conductivity, the concentration and mobility of ions are also calculated, and it is found that the change in conductivity are predominately influenced due to the mobility of charge carriers.
Effect of Series Resistance and Temperature on PCE of Double Perovskite La2NiMnO6‐Based PSC
Authors: Raj Abhishek , Kumar Manish , Kumar Arvind , Khan Ziaul Raza , Anshul Avneesh 
Published: February 2023

AbstractIn the present work, lead‐free double perovskite material La2NiMnO6 is used as a light‐harvesting layer in device configuration of FTO/TiO2/LNMO/CuI/Au and simulates through solar cell capacitance simulator (SCAPS‐1D). The series resistance and operating temperature are varied from 0 to 6 Ω and 250 to 350 K respectively to investigate the device output under ambient atmospheric conditions. The designed perovskite solar cell (PSC) based device helps to optimize the chemical and physical parameter of PSC during the fabrication. The present study exhibits that the developed device can show maximum power conversion efficiency (PCE) of 23.07% at the device approach to zero resistance and further, at operation temperature 250 K the device has shown superior PCE 26.79%.
Acid‐Based Polymer Gel as an Efficient Electrolyte
Authors: Tripathi Mukta , Dixit Aparajita , Bobade Santosh M. , Kumar Anuj , Singh Pramod Kumar 
Published: February 2023

AbstractPresent studies basically focused on preparation a system by using polymer which can show high value of conductivity and can be used as an efficient electrolyte in the formation of electrostatic double layer capacitor cell (EDLC). Here, polyvinylpyrrolidone (PVP) polymer‐H2SO4 acid‐based electrolyte system have been synthesized. H2SO4 as acid is diluted using double distilled (DD) water for maximum conductivity. Various wt% of PVP as polymer added in optimized H2SO4 (1.0 M). Different types of electrical studies such as: electrical conductivity, dielectric analysis, potential window stability have been analyzed for good results. Selected system (PVP‐H2SO4) shows highest conductivity in the range ≈10−1 S cm−1.
A Nonlinear Hybrid Diffusion Model for Image Denoising
Authors: Alam Khursheed , Kumar Santosh , Kumar Nitendra , Pandey Shri Prakash , Pal Surya Kant 
Published: February 2023

AbstractIn this paper, a denoising technique is proposed based on a nonlinear anisotropic diffusion model with two diffusivities parameters, i.e., Charbonnier and total variation. These diffusivities are dependent on the diffusivity function for balancing. Furthermore, proof of the existence and uniqueness theorem of the model are presented. The convergent iterative scheme is proposed for the diffusion model. To discretize the diffusion model, the finite difference method with forward‐backward diffusivities is used. The numerical results are given in terms of peak signal‐to‐noise ratio (PSNR) as a metric.
Temperature Dependent Enlargement of Photonic Bandgaps in a Superconductor Photonic Crystal
Authors: Pandey Alok Kumar , Pandey Girijesh Narayan , Kumar Narendra , Pandey J. P. 
Published: February 2023

AbstractIn the present simulation, the study theoretically investigates the effect of temperature on the bandgaps of a 1D superconductor‐dielectric photonic crystal with different thicknesses of the semiconducting layer, for a fixed lattice parameter d. For this study, the alternate layers of superconductor and dielectric materials are taken as the SPC. In this work, 3D transmission spectra of the SPC against wavelength and temperature is plotted, for three chosen values of the thickness of the semiconducting layer. The study finds that, an increase in temperature causes enlargement in the two bandgaps obtained for a fixed thickness of the semiconducting layer, while there is less impact of temperature on the first bandgap. On the other hand, the study notices that a decrease in the thickness of the semiconducting layer decreases these two obtained enlarged bangaps. Hence, it is demonstrated that temperature and semiconducting layer thickness are the controlling factors for the bandgap widths, and these two parameters also tune the band locations, particularly of the second band obtained in higher wavelength range. This analysis can be employed in designing bandgap based temperature sensors and in switching devices.
Physico‐Chemical Characterization of Ethyl Propionate with Butanol at Different Temperatures Using Ultrasonic Technique
Authors: P. Padmavathi , Gopal A. Mathana , Lancy A. Irudaya Sahaya , Pandey Krishna Kumar , J. Poongodi , Fernando Jessie 
Published: February 2023

AbstractIn this analysis, the ultrasonic velocity, density, and viscosity in ethyl propionate with butanol are measured at different temperatures of 308, 313, 318, 323, 328, and 333 K. Acoustical parameters such as adiabatic compressibility (βa), intermolecular free length (Lf), relaxation time (τ), acoustic impedance (Z), internal pressure (πi) have been determined from these. The variety of derived parameters is used to analyze the form and scope of interactions between the binary molecules.
Structural and Electrical Studies on ZnS Quantum Dots Using PEG as Capping Agent
Authors: Sharma Harit Kumar , Shukla Pushpendra Kumar , Agrawal Shanker Lal 
Published: February 2023

AbstractZinc sulfide (ZnS) nanoparticles are produced in this study utilizing a simple wet‐chemical precipitation procedure using polyethylene glycol (PEG) as a capping agent. To analyze the structural, morphological, electrical, and electronic properties of the material, the ZnS nano powder is studied using X‐ray diffraction (XRD), scanning electron microscopy (SEM), FTIR, UV–visible absorption spectroscopy, and impedance spectroscopy techniques. The XRD patterns confirm the formation of the cubic phase in as‐prepared ZnS samples, whereas SEM and AFM images show the formation of prismatic and spherical morphology of nano crystallites, confirming the XRD results. FTIR spectra confirm formation of ZnS stoichiometric compound with a partial shifting of vibration bands in the presence of PEG in precursor solution. Optical band gap spectra show a blue shift of band gap with decrease in particle size. The controlled growth kinetics in the presence of PEG the ZnS synthesized nanoparticles show a better quantum confinement effect and enhancement of electrical conductivity behavior as predicted from impedance measurements. For the temperature range of the current investigation, the temperature dependence of conductivity is found to obey the Davis‐Mott model.
Pseudo‐Gruneisen Parameters for Binary Liquid Mixtures at Different Temperature
Authors: Arunachalam Mathana Gopal , Paulraj Padmavathi , Sreedharan Irudaya Sahaya Lancy , Pandey Krishna Kumar , Jawaharlal Poongodi , C. James 
Published: February 2023

AbstractThe binary liquid mixtures of ethanol and benzene are used to understand the behavior of alcohol mixtures by using the ultrasonic waves at different temperatures. The Gruneisen parameter which is originally defined for solids to study the internal structure and other quasi crystalline properties of liquids. For the liquid mixtures, the pseudo counter part of Gruneisen parameter is defined for many liquids, pseudo‐Gruneisen parameter (Г) decreases with increase of temperature except for liquids, water, and for alkali metals. For ethanol and benzene liquid mixtures at 308, 313, 318, and 323 K over the entire range the ultrasonic velocity and also the other acoustical parameters have been measured. The various temperatures starting from 308 K up to 323 K, the thermodynamic interaction of binary liquid mixtures is studied experimentally by using the ultrasonic interferometer at 2 MHz. The study has also measured the density and viscosity in the given temperature range. In addition to this, adiabatic compressibility (βa), free length (Lf), internal pressure (πi), enthalpy (H), solubility parameter (δ), activation energy (G), isothermal compressibility (βT), specific heat ratio (γ), volume expansivity (αT), pseudo‐Gruneisen parameter (Г), reduced volume (Ṽ), and specific heat capacity (C) are calculated. The variations of interactions in binary liquid mixtures have been investigated using these values. The measurement of ultrasonic velocity of the pseudo‐Gruneisen parameter for the liquid mixture at different temperatures is highlighted in conclusion.
Optical Properties of One‐Dimensional Photonic Crystal Composed of Superconductor and Dielectric Layers with Liquid Crystal Layer as Defect
Authors: Pandey Girijesh Narayan , Kumar Narendra , Singh Pawan , Thapa Khem B. , Shukla Anil Kumar 
Published: February 2023

AbstractIn this article, the optical properties of 1DPC composed of superconductor and dielectric layer with an introduced defect layer of liquid crystal are discussed. To design the 1DPS, the study considers Bi‐2223 of Bismuth Strontium Calcium Copper Oxide (BSSCO) and silica (SiO2) materials as superconductor and dielectric layers, and E7 liquid crystal (LC) as a defect layer. For the theoretical study of the considered periodic structure, transfer matrix method (TMM) is employed, which gives the transmittance and reflectance for the structure. The periodic structure shows tunable transmission and reflectance properties under variations of the temperatures of superconductor and LC and incident angle. The variations of temperatures of superconductor and LC show red and blue shifts in the defect mode peak, respectively. Also, the tuning of the photonic bandgap (PBG) with incident angle, in the three‐dimensional (3D) reflectance, for both transverse electric (TE) and transverse magnetic (TM) modes, is discussed in the article. The PBG in TM polarization disappears at the incident angle nearly 50°, and reappears with further increase in the incident angle above 60°. Further, the defect mode always exhibits blue shift with increase in the incident angle in TE and TM mode both. This simulation work can be beneficial in analysis of dispersive media and tunable optical devices.
Graphene Oxide–Doped PVDF/PSSA/PVP Polymer Blend Polymer Thin Film for Actuation Application
Authors: Rachna Km , Mehra R. M. , Singh Ram Chandra , Pandey Shri Prakash , Singh Pramod K. , Alheety Mustafa A. , Zakariya Ibrahim , Bag Dibyendu Sekhar 
Published: February 2023

AbstractPVDF/PSSA/PVP blend membrane in the blend ratio of 60/15/25 and 50/30/20 are prepared by solution cast technique. The actuating performance of PVSD/PSSA/PVP 60/15/25 and water uptake (WUP) of blend membrane is found to be higher than blend ratio of 50/30/20. PVDF/PSSA/PVP 60/15/25 characterized by different techniques such as XRD, SEM, FTIR, and electrical conductivity is determined at different frequencies. Ionic–polymer composite (IPC) actuator displays continuously large actuation displacement without back relaxation and with large blocking force at direct current (DC) voltage (1–30 V). In this membrane, PSSA is the polyelectrolyte, PVP is the hydrophilic basic polymer, and PVDF is the hydrophobic polymer.
Adulteration Detection in Khoya Using UV Spectroscopy Techniques
Authors: Kaushal Avinash , Gupta Pallavi , Kumari Rachna , Panday S. P. 
Published: February 2023

AbstractKhoa is a heat desiccated milk product, which is traditionally prepared by boiling milk in an open pan. Similar to milk, khoa is highly vulnerable to adulteration due to its high demand during Indian festivals and its authentic taste. The adulterants usually spiked with milk are same for khoya, such that starch, detergent, hydrogen peroxide, colostrum, and wheat flours are few of the substances used for forming synthetic milk. Khoya prepared from such adulterated milk will also be adulterated in nature. This research addresses the need to develop a novel method to finding the adulteration in khoya using UV spectroscopy techniques.
Molecular Docking and ADMET Study of Spice‐Derived Potential Phytochemicals against Human DNA Topoisomerase III Alpha
Authors: Sarkar Paratpar , Alheety Mustafa A. , Srivastava Vivek 
Published: February 2023

AbstractSmall phytochemicals play an important role in therapeutics hence potential molecules in different spices are screened using Lipinski's and Veber's rule. Pharmacodynamics studies are carried out against the cancer target, DNA topoisomerase III alpha. In silico ADMET (absorption, distribution, metabolism, excretion, toxicity) studies are done with these compounds. Lipinski's and Veber's rule indicates that all 10 small phytochemicals have the potential to behave as oral drug‐like molecules. A molecular docking study shows that shogoal, demethoxycurcumin, capsaicin, ellagic acid, 6‐paradol, 6‐gingerol, carnosic acid, and curcumin bind strongly with the cancer target: human DNA topoisomerase‐III alpha. In silico absorption, a study reveals that only cinnamic acid, allicin, alpha turmerone, cinnamyl acetate, and carnosic acid have more than 96% human intestinal absorption, but only alpha turmerone can cross both the blood–brain barrier and central nervous system. In silico phase‐I, the metabolism study shows 6‐paradol and carnosic acid as substrates for cytochrome 450 enzyme (CYP450 3A4) and curcumin and dillapiol as inhibitors for CYP 450 2D6. Overall the study concludes that small phytochemicals present in different spices have the potential to be proposed as oral anti‐cancer drugs against cancer targets DNA topoisomerase III alpha.
Manganese and Iron Doped Cadmium Gallate Spinel as a Multifunctional Inorganic Material
Authors: Gupta Pankaj , Baliyan Khushboo , Chaudhary Shreya , Tomar Richa 
Published: February 2023

AbstractManganese and iron doped cadmium gallate has been synthesized by sol–gel approach. PXRD pattern shows the cubic arrangement of cadmium gallate spinel. Raman spectrum concludes the complete structural analysis of undoped and doped samples. Additionally, morphology and elemental ratio is obtained using FESEM and EDS spectroscopy. Blue indigo and green emission bands are shown in photoluminescence spectra. An excellent antiferromagnetic and ferromagnetic behavior of manganese and iron doped cadmium gallate are shown in the magnetic study. Low band gap of doped samples has made this material as a prominent catalyst for the degradation of methylene blue dye when exposed to UV–visible irradiation.
Size Determination in Chemically Grown PbS Nano Particles Using Different Theoretical Approach
Authors: Kumar Vinay , Kumar Pranav , Bhattacharya B. , Alheety Mustafa A. , Zakariya'u Ibrahim , Kumar Pawan 
Published: February 2023

AbstractChemical bath method is adopted for growth of lead sulfide nano particles in methanolic solution of Pb(No3)2. Sulfur exchange is achieved by the controlled reaction of Na2S. The optical absorption studies have been done for obtained colloidal solution. The prepared particles are characterized by UV/Visible absorption spectra in the range 700–250 nm and the corresponding energy band gaps have been calculated assuming the effective masses of the electrons and holes in the nano particles to be same as that of bulk. The particle size has been determined by using the Wang Mahler and Brus L.E. Theoretical approaches. It is found that without using any capping agent the band gap of the compound gradually increases as the size of the particle decreases.
Effects of Dihydropyridines on the Motor and Cognitive Outcomes of Patients with Parkinson's Disease
Authors: Jung Jin Ho , Na Han Kyu , Jeong Seong Ho , Chung Seok Jong , Yoo Han Soo , Lee Yang Hyun , Baik Kyoungwon , Kim Sang Jin , Sohn Young H. , Lee Phil Hyu 
Published: February 2023

ABSTRACTBackgroundDihydropyridines (DHPs) may have neuroprotective effects against Parkinson's disease (PD).ObjectiveThis study investigated the effects of DHPs on nigrostriatal dopaminergic denervation and longitudinal motor and cognitive outcomes in PD.MethodsWe classified 476 patients with drug‐naive PD who had undergone dopamine transporter imaging into three groups. They were selected according to a prior diagnosis of hypertension and use of DHPs and were matched using propensity scores: patients without hypertension (HTN−; n = 50) and patients with hypertension treated without DHP (HTN+/DHP−; n = 50) or with DHP (HTN+/DHP+; n = 50). Multiple linear regression and linear mixed model analyses were performed to determine intergroup differences in baseline dopamine transporter availability and longitudinal changes in the levodopa‐equivalent dose, respectively. Using Kaplan–Meier analyses, we compared the risks of levodopa‐induced dyskinesia, wearing off, and dementia‐free survival during the 5.06 years of the mean follow‐up period. The Cox regression model determined the independent effects of DHPs on dementia conversion.ResultsDopamine transporter availability in all striatal subregions was comparable between the HTN−, HTN+/DHP−, and HTN+/DHP+ groups. The risks of levodopa‐induced dyskinesia and wearing off, as well as longitudinal changes in the levodopa‐equivalent dose, did not differ between the groups. The HTN+/DHP+ group had a lower risk of developing dementia than the HTN+/DHP− (Bonferroni‐corrected Plog‐rank = 0.036) group. The use of DHP was independently associated with a lower risk of dementia conversion after controlling for other antihypertensive drugs and confounding factors (hazard ratio, 0.242; 95% confidence interval, 0.087–0.668; P = 0.006).ConclusionsDHPs may be associated with better long‐term cognitive outcomes in hypertensive patients with PD. © 2023 International Parkinson and Movement Disorder Society.
Nanoscale crack propagation in clay with water adsorption through reactive MD modeling
Authors: Zhang Zhe , Song Xiaoyu 
Published: February 2023

AbstractThe atomic‐scale cracking mechanism in clay is vital in discovering the cracking mechanism of clay at the continuum scale in that clay is a nanomaterial. In this article, we investigate mechanisms of modes I and II crack propagations in pyrophyllite and Ca‐montmorillonite with water adsorption through reactive molecular dynamics (MD) with a bond‐order force field. Clay water adsorption is considered by adding water molecules to the clay surface. During the equilibration stage, water adsorption could cause bending deformation of the predefined edge crack region. The relatively small orientating angle of water molecules indicates the formation of hydrogen bonds in the crack propagation process. The peak number density of adsorbed water decreases with the increasing strains. The atomistic structure evolution of the crack tip under loading is analyzed to interpret the nanoscale crack propagation mechanism. The numerical results show that the crack tip first gets blunted with a significant increase in the radius of the curvature of the crack tip and a slight change in crack length. The crack tip blunting is studied by tracking the crack tip opening distance and O–Si–O angle in the tetrahedral Si–O cell in modes I and II cracks. We compare bond‐breaking behaviors between Al–O and Si–O. It is found that Si–O bond breaking is primarily responsible for crack propagation. The critical stress intensity factor and critical energy release rate are determined from MD simulation results.
Development of a machine learning‐based predictive model for prediction of success or failure of medical management for benign prostatic hyperplasia
Authors: Pham Kyle , Ray Al W. , Fernstrum Austin J. , Alfahmy Anood , Ray Soumya , Hijaz Adonis K. , Ju Mingxuan , Sheyn David 
Published: February 2023

AbstractObjectiveTo develop a novel predictive model for identifying patients who will and will not respond to the medical management of benign prostatic hyperplasia (BPH).MethodsUsing data from the Medical Therapy of Prostatic Symptoms (MTOPS) study, several models were constructed using an initial data set of 2172 patients with BPH who were treated with doxazosin (Group 1), finasteride (Group 2), and combination therapy (Group 3). K‐fold stratified cross‐validation was performed on each group, Within each group, feature selection and dimensionality reduction using nonnegative matrix factorization (NMF) were performed based on the training data, before several machine learning algorithms were tested; the most accurate models, boosted support vector machines (SVMs), being selected for further refinement. The area under the receiver operating curve (AUC) was calculated and used to determine the optimal operating points. Patients were classified as treatment failures or responders, based on whether they fell below or above the AUC threshold for each group and for the whole data set.ResultsFor the entire cohort, the AUC for the boosted SVM model was 0.698. For patients in Group 1, the AUC was 0.729, for Group 2, the AUC was 0.719, and for Group 3, the AUC was 0.698.ConclusionUsing MTOPS data, we were able to develop a prediction model with an acceptable rate of discrimination of medical management success for BPH.