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Insights into NMR relaxation and susceptibility representation
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-27 DOI: 10.1016/j.chemphys.2024.112583
R. Auccaise
{"title":"Insights into NMR relaxation and susceptibility representation","authors":"R. Auccaise","doi":"10.1016/j.chemphys.2024.112583","DOIUrl":"10.1016/j.chemphys.2024.112583","url":null,"abstract":"<div><div>In this study, an analysis of the relaxation rate constant and the susceptibility definitions point out the most feasible setup to detect the non-exponential relaxation effects of longitudinal magnetization. The dipole–dipole interaction was considered the primary source of relaxation due to homonuclear or heteronuclear species. Some representative molecule systems were explored, such as Glycerol (alcohol), Butyltriethylammonium bis(Trifluoromethanesulfonyl)imide (ionic liquid), and Fluoroaniline (fluorines). Considering some physical and stoichiometric properties of these three molecule systems and applying the susceptibility representation, it can be concluded that the relaxation effects due to the dipole–dipole interaction of homonuclear species prevail against the heteronuclear species. Furthermore, the same analysis points out a range of frequency values in which the dipole–dipole interaction of heteronuclear species is favorable, even if the homonuclear one is available.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112583"},"PeriodicalIF":2.0,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164856","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-26 DOI: 10.1016/j.chemphys.2024.112595
Saeed Ul Haq Khan , Abbas Ali , Amir Sohail , Raz Muhammad , Afaf Khadr Alqorashi , Muhammad Faizan
{"title":"Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study","authors":"Saeed Ul Haq Khan ,&nbsp;Abbas Ali ,&nbsp;Amir Sohail ,&nbsp;Raz Muhammad ,&nbsp;Afaf Khadr Alqorashi ,&nbsp;Muhammad Faizan","doi":"10.1016/j.chemphys.2024.112595","DOIUrl":"10.1016/j.chemphys.2024.112595","url":null,"abstract":"<div><div>We computed the electronic and thermoelectric properties of ATcO<sub>3</sub> (A = Ag, Au, Cd) perovskites using Density Functional Theory (DFT). Employing the Perdew-Burke-Ernzerhof<!--> <!-->(PBE) functional within the Generalized Gradient Approximation (GGA), we confirmed the thermodynamic and thermal stability via the enthalpy of formation (ΔH) and ab-initio molecular dynamic (AIMD) simulations. The electronic properties indicate a metallic-like behavior with PBE and Modified Becke-Johnso (mBJ), owing to the higher contribution of the Ag/Au-<em>d</em> states at the Fermi level of AgTcO<sub>3</sub> and AuTcO<sub>3</sub>. In CdTcO<sub>3</sub>, Cd-<em>s</em> provides very little contribution at the Fermi level, resulting in lower conductivity compared to Ag- and Au-based perovskites. These differences lead to significant variations in their conductivity and, hence, the thermoelectric performance. Based on the Seebeck coefficient, it was observed that CdTcO<sub>3</sub> exhibits <em>n</em>-type behavior, while the Au- and Ag-based compounds show p-type nature. CdTcO<sub>3</sub> displayed a high value of the Figure of Merit (∼ 0.63), suggesting its potential as a good candidate material for <em>n</em>-type thermoelectric applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112595"},"PeriodicalIF":2.0,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164850","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comment on: “Theoretical prediction of molar entropy of modified shifted Morse potential for gaseous molecules”
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-26 DOI: 10.1016/j.chemphys.2024.112571
Francisco M. Fernández
{"title":"Comment on: “Theoretical prediction of molar entropy of modified shifted Morse potential for gaseous molecules”","authors":"Francisco M. Fernández","doi":"10.1016/j.chemphys.2024.112571","DOIUrl":"10.1016/j.chemphys.2024.112571","url":null,"abstract":"<div><div>We show that the so called modified shifted Morse potential is merely the well known Morse potential.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112571"},"PeriodicalIF":2.0,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The inextricable links among adjacency matrix, incidence matrix, and topological indices
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-26 DOI: 10.1016/j.chemphys.2024.112589
P. Manivannan , M. Sundarakannan
{"title":"The inextricable links among adjacency matrix, incidence matrix, and topological indices","authors":"P. Manivannan ,&nbsp;M. Sundarakannan","doi":"10.1016/j.chemphys.2024.112589","DOIUrl":"10.1016/j.chemphys.2024.112589","url":null,"abstract":"<div><div>Graph matrices provide a concise and structured representation of molecules, facilitating the application of graph theory in the field of molecular chemistry. In this research, we used three types of graph matrices: the adjacency matrix, the incidence matrix, and the distance matrix, to establish the inherited relationship between a few topological indices and their associated graph matrices. Also, we derived a new formula to count the number of triangles in a simple graph using the singular values of graph matrices. The sum of all elements of a matrix <span><math><mrow><mi>S</mi><mi>u</mi><mrow><mo>(</mo><mi>A</mi><mo>)</mo></mrow></mrow></math></span> plays a vital role in establishing these relations. For this study, both distance-based and degree-based indices were taken into account. We explored the topological indices of the cartesian product of a graph and the subdivision graphs of a given graph using graph matrices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112589"},"PeriodicalIF":2.0,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Homogeneous-dispersed Bi-Ag bimetals over mesoporous TiO2 for enhanced photocatalytic reduction of nitrate
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-24 DOI: 10.1016/j.chemphys.2024.112590
Xing-Fei Guo , Quan Li , Hai-Tao Ren , Jing Wang , Xu Han
{"title":"Homogeneous-dispersed Bi-Ag bimetals over mesoporous TiO2 for enhanced photocatalytic reduction of nitrate","authors":"Xing-Fei Guo ,&nbsp;Quan Li ,&nbsp;Hai-Tao Ren ,&nbsp;Jing Wang ,&nbsp;Xu Han","doi":"10.1016/j.chemphys.2024.112590","DOIUrl":"10.1016/j.chemphys.2024.112590","url":null,"abstract":"<div><div>Mesoporous TiO<sub>2</sub> with a homogeneous Bi-Ag bimetallic distribution (Bi@Ag@MTs) can be obtained by calcination of a titanium-based metal organic framework (MOF, MIL-125) with Bi and Ag loading and applied to the photocatalytic reduction of nitrate using formic acid as a hole scavenger. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscope (TEM) and energy dispersive spectrometer (EDS) analyses show that Ag(I) and Bi(III) are present in MTs as fine clusters and Bi@Ag@MTs have a specific pancake structure, which provides a good carrier for photocatalytic reaction. The contents of Ag and Bi in Bi@Ag@MTs can be up to 2.28 wt% and 0.54 wt% analysed by Inductively Coupled Plasma-Optical Emission Spectrometer (ICP-OES). Under UV irradiation, Bi@Ag@MTs(0.2,0.4) showed a high reduction rate (3.28 h<sup>−1</sup>, 4.2 times that of P25), high conversion (100 %, 1.3 times that of P25) and high N<sub>2</sub> selectivity (89.2 %, 2.1 times that of P25) for nitrate reduction. In addition, Bi@Ag@MTs(0.2,0.4) showed good reusability, with the respective NO<sub>3</sub><sup>−</sup> conversion and N<sub>2</sub> selectivity still reaching 82.2 % and 78.0 % after four cycles. X-ray photoelectron spectroscopy (XPS) analysis showed that under UV irradiation, part of Ag(I) would be reduced to Ag<sup>0</sup>, and the formed Ag-Ag<sub>2</sub>O structure helped to improve the photocatalytic activity of the catalyst. This preparation strategy provides assistance in the design of photocatalytic materials with significant activity and durability for nitrate reduction.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112590"},"PeriodicalIF":2.0,"publicationDate":"2024-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First principles quantum analysis of essential physical properties of indium based stable delafossites XInO2 (X = Li, Rb) as an energy harvesting material
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-21 DOI: 10.1016/j.chemphys.2024.112588
Muhammad Jawad , Amin Ur Rahman , Shafaat Hussain Mirza , Sikander Azam , Noor ul Amin , Abdullah M. Al-Enizi , Amna Parveen
{"title":"First principles quantum analysis of essential physical properties of indium based stable delafossites XInO2 (X = Li, Rb) as an energy harvesting material","authors":"Muhammad Jawad ,&nbsp;Amin Ur Rahman ,&nbsp;Shafaat Hussain Mirza ,&nbsp;Sikander Azam ,&nbsp;Noor ul Amin ,&nbsp;Abdullah M. Al-Enizi ,&nbsp;Amna Parveen","doi":"10.1016/j.chemphys.2024.112588","DOIUrl":"10.1016/j.chemphys.2024.112588","url":null,"abstract":"<div><div>The study investigates the optical properties and thermal stability of indium-based delafossites, specifically XInO<sub>2</sub> oxides. It found that RbInO<sub>2</sub> has a direct band gap at the Γ-point, while LiInO<sub>2</sub> has an indirect band gap. Substituting Li with Rb reduced the band gap from 3.42 eV to 1.02 eV. The study of TDOS and PDOS<!--> <!-->offers a valuable understanding of the active involvement of different atoms and their electronic state in the transitions. The dielectric function analysis showed negative ε<sub>1</sub>(ω) above 9 eV, indicating reflective properties. The change from Li to Rb altered the absorption spectrum, revealing potential for optoelectronic applications. The study also confirmed the compounds strong thermoelectric performance at various temperatures.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112588"},"PeriodicalIF":2.0,"publicationDate":"2024-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of central heteroatom and donor or acceptor groups on the linear and nonlinear optical properties of epindolidione derivatives using DFT study
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-21 DOI: 10.1016/j.chemphys.2024.112593
Pallavi N. Rekhate, Praful S. Patil, Tanaya G. Thakare, Sourav N. Devatkar, Nagaiyan Sekar
{"title":"Influence of central heteroatom and donor or acceptor groups on the linear and nonlinear optical properties of epindolidione derivatives using DFT study","authors":"Pallavi N. Rekhate,&nbsp;Praful S. Patil,&nbsp;Tanaya G. Thakare,&nbsp;Sourav N. Devatkar,&nbsp;Nagaiyan Sekar","doi":"10.1016/j.chemphys.2024.112593","DOIUrl":"10.1016/j.chemphys.2024.112593","url":null,"abstract":"<div><div>The core E, obtained on replacing one -NH- with -S- demonstrates the lowest energy gap among observed cores, with values of 3.26 eV in B3LYP and 5.63 eV in CAM-B3LYP. This small energy gap between the HOMO and LUMO facilitates enhanced charge transfer. Among cores A, B, and C, N(CH<sub>3</sub>)<sub>2</sub>-substituted thioepindolidiones (core B) shows the highest vertical excitation, while the N(CH<sub>3</sub>)<sub>2</sub>-substituted thiazaepindolidione (core E) ranks highest among the cores D, E and F. Core B exhibits the greatest linear polarizability (α), while core E has the highest first-order hyperpolarizability, making them the suitable candidates for nonlinear optical (NLO) applications. Cores A, B, and C, with their symmetric structures, have zero dipole moment, effectively cancelling out each other’s dipoles. Oxoepindolidione shows excellent stability, demonstrated by higher ionization potential (IP), hardness (η), hyperharness (Γ), and energy gap. NO<sub>2</sub> substitution generally provides the best performance across most density functional theory (DFT) descriptors.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112593"},"PeriodicalIF":2.0,"publicationDate":"2024-12-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Transport behaviour of chaotropic and kosmotropic anions within unmodified and polyelectrolyte modified conical nanopore
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-20 DOI: 10.1016/j.chemphys.2024.112592
M. Hamza Ali Haider , Mubarak Ali , M. Omer Farooq , Wolfgang Ensinger
{"title":"Transport behaviour of chaotropic and kosmotropic anions within unmodified and polyelectrolyte modified conical nanopore","authors":"M. Hamza Ali Haider ,&nbsp;Mubarak Ali ,&nbsp;M. Omer Farooq ,&nbsp;Wolfgang Ensinger","doi":"10.1016/j.chemphys.2024.112592","DOIUrl":"10.1016/j.chemphys.2024.112592","url":null,"abstract":"<div><div>The study examined the transport behaviour of chaotropic and kosmotropic anions within a negatively charged and a positively charged conical nanopore. The chaotropic and kosmotropic anions did not alter the surface charge of the unmodified nanopore. All of the anions exhibited a positive rectified current voltage (<em>I-V</em>) curve when exposed to an unmodified conical nanopore. The surface charge of the unmodified nanopore was switched to positive through functionalisation with a positively charged polyelectrolyte. The chaotropic anion may have adsorbed on the hydrophobic regions of the surface, culminating in surface charge neutralisation. Among the kosmotropic anions, chromate, which is a multivalent anion, altered the surface charges of the modified nanopore. Additionally, ionic transport behaviour of K<sup>+</sup> ions was examined under a range of different pH conditions.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112592"},"PeriodicalIF":2.0,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-19 DOI: 10.1016/j.chemphys.2024.112586
Wei Ge , Hengheng Mao , Jun Chen , Hui Liu , Fanfei Min , Yi Zhu , Shaoxian Song
{"title":"Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level","authors":"Wei Ge ,&nbsp;Hengheng Mao ,&nbsp;Jun Chen ,&nbsp;Hui Liu ,&nbsp;Fanfei Min ,&nbsp;Yi Zhu ,&nbsp;Shaoxian Song","doi":"10.1016/j.chemphys.2024.112586","DOIUrl":"10.1016/j.chemphys.2024.112586","url":null,"abstract":"<div><div>The alkali fusion of quartz by NaOH at atomic level was studied using reactive force field molecular dynamic (ReaxFF MD) simulations. It was found that NaOH activates quartz through two ways: one is that the OH<sup>-</sup> ions interact with the hydroxyl groups on quartz surface to form water molecules and ionic bonds, the other one is that the violently moving Na<sup>+</sup> ions break the Si-O bonds both on the surface and inside of the quartz. Due to the confinement effect, Si atoms can only vibrate in a narrow region. However, the breakage of the Si-O bond results in an increase in the number of Q3, the appearance of Q2, Q1, Q0, and the disruption of the quartz network structure. The above findings provide a deep insight into the alkali fusion of quartz, and demonstrate that to active the quartz surface using low-alkali dosage is theoretically feasible.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112586"},"PeriodicalIF":2.0,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phase stability and comparative systemic analysis of Cs2AlAgI6 for optical and thermoelectric applications within DFT framework
IF 2 3区 化学
Chemical Physics Pub Date : 2024-12-19 DOI: 10.1016/j.chemphys.2024.112587
Mushtaq Ali , Fahim Ahmed , Sikander Azam , Hafiz Naveed Shahzad , Mian Kashif Mehmood , Muhammad Jawad
{"title":"Phase stability and comparative systemic analysis of Cs2AlAgI6 for optical and thermoelectric applications within DFT framework","authors":"Mushtaq Ali ,&nbsp;Fahim Ahmed ,&nbsp;Sikander Azam ,&nbsp;Hafiz Naveed Shahzad ,&nbsp;Mian Kashif Mehmood ,&nbsp;Muhammad Jawad","doi":"10.1016/j.chemphys.2024.112587","DOIUrl":"10.1016/j.chemphys.2024.112587","url":null,"abstract":"<div><div>Using density functional theory (DFT) calculations, this research explores the potential of Cs<sub>2</sub>AlAgI<sub>6</sub> for thermoelectric and optoelectronic applications. The elemental combination and crystal structure of Cs<sub>2</sub>AlAgI<sub>6</sub> make it a promising contender for these applications. DFT allows for very accurate prediction of the electrical, structural, optical, elastic, thermodynamic, and thermoelectric characteristics of Cs<sub>2</sub>AlAgI<sub>6</sub>. Furthermore, Cs<sub>2</sub>AlAgI<sub>6</sub> is implied to be stable, which is confirmed by the tolerance factor (0.96), formation energy (−2.85 eV), and elastic constants. In a more thorough examination of the WIEN2K code, we also look at thermodynamic and optical characteristics as well as thermoelectric characteristics. The predicted high absorption coefficient in the visible and ultraviolet range shows significant potential for the advancement of solar cells. This work lays the groundwork for future theoretical and practical investigations of Cs<sub>2</sub>AlAgI<sub>6</sub>, which might result in significant breakthroughs in thermoelectric and optoelectronic technologies and help to design non-toxic, inorganic perovskite solar cells.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"591 ","pages":"Article 112587"},"PeriodicalIF":2.0,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143164852","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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