物理化学期刊(英文)最新文献

{"title":"Inhibition Performance of Some Sulfonylurea on Copper Corrosion in Nitric Acid Solution Evaluated Theoretically by DFT Calculations","authors":"M. A. Tigori, A. Kouyaté, Victorien Kouakou, P. Niamien, A. Trokourey","doi":"10.4236/ojpc.2020.103008","DOIUrl":"https://doi.org/10.4236/ojpc.2020.103008","url":null,"abstract":"The theoretical study of chlorpropamide, tolazamide and glipizide was \u0000carried out by the Density Functional \u0000Theory (DFT) at B3LYP/6-31G(d) level. This study made it possible to determine the global reactivity \u0000parameters in order to better understand the interactions between the molecules \u0000studied and the copper surface. Then, the determination of local reactivity \u0000indices (Fukui functions and dual descriptor) on these molecules resulted in \u0000the precision on the most probable centers of nucleophilic and electrophilic attacks within each molecule. The results \u0000obtained, show that chloropropamide, tolazamide and glipizide can be good \u0000inhibitors against copper corrosion. Thus, the mechanism of copper corrosion \u0000inhibition of these compounds in nitric acid solution has been explained by means of theoretical calculations.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49023103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interpretation of Adsorption Thermodynamics and Kinetics","authors":"A. Ebelegi, N. Ayawei, D. Wankasi","doi":"10.4236/ojpc.2020.103010","DOIUrl":"https://doi.org/10.4236/ojpc.2020.103010","url":null,"abstract":"A complete study of adsorption processes will be less complete if the \u0000structure and dynamics of its different elements and how they interact is not \u0000well captured. Therefore, the extensive study of adsorption thermodynamics in \u0000conjunction with adsorption kinetics is inevitable. Measurable thermodynamic properties such as temperature equilibrium \u0000constant and their non-measurable counterparts such as Gibbs free energy \u0000change, enthalpy, entropy etc. are very important design variables usually \u0000deployed for the evaluation and prediction of the mechanism of adsorption \u0000processes.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41336668","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Character of Frontier Orbitals of Antiviral Drugs: Candidate Drugs against Covid-19","authors":"Yoshihiro Mizukami","doi":"10.4236/ojpc.2020.103009","DOIUrl":"https://doi.org/10.4236/ojpc.2020.103009","url":null,"abstract":"We \u0000performed density functional theory (DFT) calculations for ribonucleotides and \u0000active triphosphate metabolites of candidate drugs against Coronavirus disease \u00002019 (Covid-19). Frontier orbitals (highest occupied molecular orbital and \u0000lowest unoccupied molecular orbital) \u0000at optimized structure of each molecule were obtained. T-705RTP (active triphosphate \u0000metabolite of favipiravir) and cytidine triphosphate (CTP) have similar shapes \u0000of frontier orbitals. We also obtained similar shapes of frontier orbitals \u0000among dihydroxy GS-441524 triphosphate (GS-441524 is an active triphosphate \u0000metabolite of remdesivir) and adenosine triphosphate (ATP). From a theoretical viewpoint, we suggest T-705RTP is a CTP analogue \u0000and dihydroxy GS-441524 triphosphate is an ATP analogue.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":"10 1","pages":"158-165"},"PeriodicalIF":0.0,"publicationDate":"2020-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45000109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Single Covalent Bonding Structure in Fullerenes, Carbon Nanotubes and Closed Nanotubes","authors":"G. Auvert, M. Auvert","doi":"10.4236/OJPC.2020.103011","DOIUrl":"https://doi.org/10.4236/OJPC.2020.103011","url":null,"abstract":"The present \u0000paper deals with carbon in highly organized solids like graphene and its three-dimensional \u0000derivatives: fullerenes, carbon nanotubes and capped carbon nanotubes. It proposes \u0000an alternative to the typical bonding pattern exposed in literature. This novel \u0000bonding pattern involves alternating positively and negatively charged carbon atoms \u0000around hexagonal rings, then a few uncharged and partially bonded atoms close to \u0000the pentagon rings. The article focuses on fullerenes inscribed into a regular icosahedron, \u0000then addressing the most common fullerenes like C60. Carbon atoms are found to have \u0000predominantly three single bonds and less often two separated single bonds. The same pattern explains equally well carbon \u0000nanotubes and closed-tip nanotubes, of which C70 is a special case.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":"159 4","pages":"183-195"},"PeriodicalIF":0.0,"publicationDate":"2020-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41275380","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Simple Program for Step-by-Step Time Integration in Chemical Kinetics, Applied to Simple Model for Hydrogen Combustion","authors":"P. G. Papadopoulos, C. Koutitas, Panos D. Kiousis, C. Karayannis, Yannis N. Dimitropoulos","doi":"10.4236/ojpc.2020.102006","DOIUrl":"https://doi.org/10.4236/ojpc.2020.102006","url":null,"abstract":"A simple algorithm is proposed for step-by-step time integration of stiff ODEs in Chemical Kinetics. No predictor-corrector technique is used within each step of the algorithm. It is assumed that species concentrations less than 10-6 mol·L-1 do not activate any chemical reaction. So, within each step, the time steplength Δt of the algorithm is determined from the fastest reaction rate maxR by the formula Δt = 10-6mol·L-1/max R. All the reversible elementary reactions occur simultaneously; however, by a simple book-keeping technique, the updating of species concentrations, within each step of the algorithm, is performed within each elementary reaction separately. The above proposed simple algorithm for Chemical Kinetics is applied to a simple model for hydrogen combustion with only five reversible elementary reactions (Initiation, Propagation, First and Second Branching, Termination by wall destruction) with six species (H2, O2, H, O, HO, H2O). These five reversible reactions are recommended in the literature as the most significant elementary reactions of hydrogen combustion [1] [2]. Based on the proposed here simple algorithm for Chemical Kinetics, applied to the global mechanism of proposed five reversible elementary reactions for hydrogen combustion, a simple and short computer program has been developed with only about 120 Fortran instructions. By this proposed program, the following are obtained: 1) The total species concentration of hydrogen combustion, starting from the sum of initial reactants concentrations [H2] + [O2], gradually diminishes, due to termination reaction by wall destruction, and tends to the final concentration of the product [H2O], that is to the 2/3 of its initial value, in accordance to the established overall stoichiometric reaction of hydrogen combustion 2H2 + O2 → 2H2O. 2) Time-histories for concentrations of main species H2, O2, H, H2O of hydrogen combustion, in explosion and equilibrium regions, obtained by the proposed program, are compared to corresponding ones obtained by accurate computational studies of [3]. 3) In the first step of the algorithm, the only nonzero species concentrations are those of reactants [H2], [O2]. So, the maximum reaction rate is that of the forward initiation reaction max R = Rif = kif[H2] [O2], where the rate constant kif is very slow. Thus, the first time steplength Δt1 = 10-6mol·L-1/max R results long in sec. After the first step, the sequences of all the following Δt’s are very short, in μsec. So, the first time steplength Δt1 can be considered as ignition delay time. 4) It is assumed that explosion corresponds to ignition delay time Δt1 < 10 sec. So, the curve on T-P plane, obtained by proposed program for Δt1 = 10 sec., can be considered as explosion limit curve. This curve is compared to the corresponding one obtained by the accurate computational studies of [2].","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45171535","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Interest of Splitting the Enthalpies of Vaporization in Four Distinct Parts Reflecting the Van der Waals and the Hydrogen Bonding Forces","authors":"P. Laffort","doi":"10.4236/ojpc.2020.102007","DOIUrl":"https://doi.org/10.4236/ojpc.2020.102007","url":null,"abstract":"An experimental characterization of the Van der \u0000Waals forces involved in volatile organic compounds (VOC) dissolved into \u0000stationary phases of gas liquid chromatography (GLC) has been started at the \u0000beginning of the seventies. This field has been reactivated from 1994 thanks to \u0000a fruitful cooperation between our CNRS team and the group of Ervin Kovats at \u0000the Federal Polytechnic \u0000School of Lausanne. The applied strategy can be summarized, in the first \u0000instance, as the experimental measurement of accurate and superabundant mutual \u0000affinities of a limited number of VOC and stationary phases and their \u0000processing using an original tool named Multiplicative Matrix Analysis (MMA). \u0000Then, in the second stage, the obtained results have been compared with molecular \u0000properties well established, as the Van der Waals molecular volume, the \u0000refraction index and the polar surface area (PSA), in order to get generalized \u0000values for any compound. The present study summarizes the positive results \u0000developed in our three last papers on this topic (2013, 2016 and 2018), as well \u0000as the attempt to overcome the negative ones using enthalpies of vaporization.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":"10 1","pages":"117-137"},"PeriodicalIF":0.0,"publicationDate":"2020-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43165569","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gravimetric Studies of Ni Electrodeposition with Additives from Deep Eutectic Solvents Using Electrochemical Quartz Crystal Microbalance EQCM","authors":"K. Elttaib, A. Benhmid","doi":"10.4236/ojpc.2020.102005","DOIUrl":"https://doi.org/10.4236/ojpc.2020.102005","url":null,"abstract":"The \u0000gravimetric analysis of electrodeposited nickel is demonstrated using electrochemical quartz crystal \u0000microbalance (EQCM) where the nickel coatings come from a \u0000solution of the metal chloride salt separately in either a1choline chloride: 2 \u0000ethylene glycol (ethaline) or 1 choline chloride: 2 urea (reline) based ionic \u0000liquid. The possibility of adapting the Quartz Crystal Microbalance EQCM (which \u0000measures the mass attached to the electrode) to probe kinetics of \u0000electrochemically-driven solid state phase transformations has been explored in \u0000a Ni electrodeposition in absence and presence of complexing agents ethylene \u0000diamine en and acetylacetonate acac from both electrolytes ethaline and reline. \u0000The study shows that the current efficiency and the rate of deposition of \u0000nickel coatings obtained from ethaline and reline baths in absence of \u0000brighteners en and acac are different, and the addition of en and acac to both \u0000ionic liquid solutions results in a significant decrease current. And the \u0000associated growth rate will also be decreased, suggesting that the en acac stops the \u0000formation and growth of Ni nuclei. This suggests that the mechanism of growth \u0000is changed.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47296919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spectroscopic Characterization, Molecular Modeling and DFT/TD-DFT/PCM Calculations of Novel Hydrogen-Bonded Charge Transfer Complex between Chloranilic Acid and 2-Amino-4,6-Dimethylpyridine","authors":"K. Al-Ahmary, Fatima Alshehri, F. Atlam, M. Awad","doi":"10.4236/ojpc.2020.101001","DOIUrl":"https://doi.org/10.4236/ojpc.2020.101001","url":null,"abstract":"A charge transfer hydrogen bonded complex between the electron donor \u0000(proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor \u0000(proton donor) chloranilic acid has been synthesized and studied experimentally and theoretically. The \u0000stability constant recorded high values indicating the high stability of the \u0000formed complex. In chloroform, ethanol, methanol and acetonitrile were found \u0000the stoichiometric ratio 1:1. The solid complex was prepared and characterized \u0000by different spectroscopy techniques. FTIR, 1H and 13C \u0000NMR studies supported the presence of proton and charge transfers in the formed \u0000complex. Complemented with experimental results, molecular modelling using the \u0000density functional theory (DFT) calculations was carried out in the gas, \u0000chloroform and methanol phases where the existence of charge and hydrogen \u0000transfers. Finally, a good consistency between experimental and theoretical \u0000calculations was found confirming that the applied basis set is the suitable \u0000one for the system under investigation.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":"10 1","pages":"1-32"},"PeriodicalIF":0.0,"publicationDate":"2020-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43999110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Covalent Bonds Creation between Gas and Liquid Phase Change: Compatibility with Covalent and Even-Odd Rules Based on a “Specific Periodic Table for Liquids”","authors":"G. Auvert","doi":"10.4236/ojpc.2020.101004","DOIUrl":"https://doi.org/10.4236/ojpc.2020.101004","url":null,"abstract":"A \u0000decrease in temperature will eventually turn a gas into liquid and then into a \u0000solid. Each of these phase change shows a higher degree in cohesion of \u0000molecules. While it is usually admitted that molecules in solids form \u0000additional connections, the cohesion of molecules in liquids is usually \u0000explained by changes in kinetics of molecules. Given that the density of a \u0000solid is nearly the same than that of a liquid, the present paper assumes a \u0000different stand and considers that connections between molecules must be similar \u0000in liquids and in solids. The difference between gas, in which molecules are entirely loose, and liquid, is therefore \u0000the presence of an additional connection between gaseous molecules. This paper \u0000describes how and where these connections are built with the help of a few \u0000rules and a “specific periodic table for liquids”. The coherence of this \u0000approach is reinforced by its capacity to explain phase change of forty \u0000well-known molecules containing inorganic and organic elements.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48401748","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gravitational Chemical Bond with Real Magnetic Charges and True Antielectrons","authors":"R. A. Sizov","doi":"10.4236/ojpc.2020.101003","DOIUrl":"https://doi.org/10.4236/ojpc.2020.101003","url":null,"abstract":"The detection by the author of real magnetic charges, as well as true \u0000antielectrons in of atomic structures allowed him to establish that atomic \u0000shells, as well as shells of nucleons are electromagnetic, and not electronic. \u0000Namely electromagnetic shells are the sources of gravitational field which is \u0000the vortex electromagnetic field. The elementary source of gravitational field \u0000is the electromagnetic quasiparticle (S-Graviton) which consists of two coupled \u0000dipoles (the magnetic and electric) rotating in antiphase in the same atomic or \u0000nucleonic orbit. Electrons in atomic shells are rigidly embedded in the \u0000compositions of S-Gravitons and, as a rule, cannot individually participate, \u0000for example, in processes of interatomic chemical bonding. Depending on the \u0000vector conditions the gravitational fields can be both paragravitational (PGF) \u0000so and ferrogravitational (FGF). The overwhelming number of atomic shells and \u0000all shells nucleons emit PGF. Between the masses (bodies, atoms, nucleons, \u0000etc.) emitting of PGF is realized a force of gravitational “Dark energy” pressing \u0000masses to each other. It is the compression of masses by forces of the \u0000gravitational “Dark energy” that lies at basis Physics of chemical bond. Depending on implementation in \u0000atoms of the effects intra-atomic gravitational shielding/lensing (IAGS/L) \u0000discovered and investigated by the author, the gravitational interatomic \u0000bonding mechanisms are divided into two groups: non-covalent bonds (IAGS \u0000effect) and covalent bonds (IAGL effect). Within the framework of the \u0000gravitational bond mechanism of the latter group which is implemented with \u0000participation paragravitational orbitals, such chemical concept as valence \u0000acquires a real physical meaning. The replacing the erroneous electronic \u0000concept of chemical bonding by the gravitational concept implies replacing the \u0000notion “electronegativity” of element by the notion the “gravitational \u0000activity” while maintaining existing quantitative ability of atoms in molecules \u0000to attract atoms of other elements.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44730326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}