物理化学期刊(英文)最新文献_第2页

Physico-Chemicals Characterization of Quercetin from the Carica papaya Leaves by Different Extraction Techniques 木瓜叶槲皮素不同提取工艺的理化性质研究

物理化学期刊(英文) Pub Date : 2021-06-28 DOI: 10.4236/ojpc.2021.113007

Muhammad Hidhir Khawory, Mohd Ferdaues Mohd Subki, Mohd Anuar Shahudin, Nurul Afifah Hidayatul Saufi Sofian, Nur Hidayah Latif, N. Salin, Siti Zuraidah Mohamad Zobir, M. I. Noordin

引用次数: 3

Ultrasonic, Volumetric and Isentropic Compressibility of Binary Mixtures of 1,4-Dioxane with Primary Alcohols at 303.15 K 1,4-二氧六烷与伯醇二元混合物在303.15 K下的超声、体积和等熵压缩率

物理化学期刊(英文) Pub Date : 2021-06-28 DOI: 10.4236/ojpc.2021.113010

S. Agarwal, D. Sharma

引用次数: 3

Stabilization of Nanocrystalline Copper by Tantalum Grain Boundary Segregation 钽晶界偏析对铜纳米晶的稳定作用

物理化学期刊(英文) Pub Date : 2021-06-28 DOI: 10.4236/ojpc.2021.113009

Sufeng Wei, Xinming Hu, Xianglei Liu, Guoyong Wang

引用次数: 0

Heat Capacity and Bond Dissociation Energy Calculations of Some Fluorinated Ethanol’s and its Radicals: CH3-xCH2FxOH, CH3CH2-xFxOH 几种氟化乙醇及其自由基CH3-xCH2FxOH、CH3CH2-xFxOH的热容和键离解能计算

物理化学期刊(英文) Pub Date : 2021-03-25 DOI: 10.4236/OJPC.2021.112002

Hebah Abdel-Wahab, J. Bozzelli

{"title":"Heat Capacity and Bond Dissociation Energy Calculations of Some Fluorinated Ethanol’s and its Radicals: CH3-xCH2FxOH, CH3CH2-xFxOH","authors":"Hebah Abdel-Wahab, J. Bozzelli","doi":"10.4236/OJPC.2021.112002","DOIUrl":"https://doi.org/10.4236/OJPC.2021.112002","url":null,"abstract":"Structures and thermochemical properties of these \u0000species were determined by the gaussian M-062x/6-31 + g (d, p) calculation \u0000enthalpies of formation for 19 fluorinated ethanol and some radicals were \u0000calculated with a popular Ab initio and density functional theory methods: The gaussian \u0000M-062x/6-31 + g (d, p) via several series of isodesmic \u0000reactions. Entropies (S298°K in Cal·Mol-1 K-1) were estimated using the M-062x/6-31 + g (d, p) computed frequencies and geometries. \u0000Contributions of entropy, S298°K, and heat capacities, Cp(T) due to vibration, \u0000translation, and external rotation of the molecules were calculated based on \u0000the vibration frequencies and structures obtained from the M-062x/6-31 + g (d, p) Density Functional Method. Potential \u0000barriers are calculated using M-062x/6-31 + g (d, p) density functional method \u0000and are used to calculate rotor contributions to entropy and heat capacity using \u0000integration over energy levels of rotational potential. Rotational barriers \u0000were determined and hindered internal rotational contributions for S298° - 1500°, and Cp (T) were calculated using the rigid rotor harmonic \u0000oscillator approximation, with direct integration over energy levels of the \u0000intramolecular rotation potential energy curves. Thermochemical properties of \u0000fluorinated alcohols are needed for understanding their stability and reactions \u0000in the environment and in thermal process","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":"11 1","pages":"13-53"},"PeriodicalIF":0.0,"publicationDate":"2021-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43149518","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}

引用次数: 0

First Step in Dissociation Process in the Gas Phase for Small Molecules with Neutral Atoms: Application with the Even-Odd Rule and a Specific Periodic Table for Organic and Inorganic Atoms 中性原子小分子气相解离过程的第一步:偶奇规则和有机和无机原子特定元素周期表的应用

物理化学期刊(英文) Pub Date : 2021-03-25 DOI: 10.4236/OJPC.2021.112003

G. Auvert

引用次数: 1

Redshift of Excitation Wavelength Caused by the Concentration of L-Tryptophan in Water: A Theoretical and Experimental Study 水中l -色氨酸浓度引起的激发波长红移:理论和实验研究

物理化学期刊(英文) Pub Date : 2021-03-25 DOI: 10.4236/OJPC.2021.112005

D. Uriza-Prias, A. Méndez-Blas, J. Rivas-Silva

{"title":"Redshift of Excitation Wavelength Caused by the Concentration of L-Tryptophan in Water: A Theoretical and Experimental Study","authors":"D. Uriza-Prias, A. Méndez-Blas, J. Rivas-Silva","doi":"10.4236/OJPC.2021.112005","DOIUrl":"https://doi.org/10.4236/OJPC.2021.112005","url":null,"abstract":"A redshift in the wavelength of excitation spectra is experimentally \u0000measured as a function of the concentration parameter for tryptophan solutions \u0000in water. To understand the microscopic causes of this behavior, theoretical \u0000calculations obtained from four model clusters are carried out: (Trp)1 - (H2O)9, (Trp)2 - (H2O)18, (Trp)3 - (H2O)27 and (Trp)4 - (H2O)36, where there are interactions among 1, 2, 3 and 4 \u0000molecules of tryptophan. According to the literature, each interaction occurred \u0000with nine molecules of water to stabilize its expected zwitterionic form. In \u0000these models, the molecules of tryptophan appear at an adjacent distance among \u0000them to generate an analogous behavior when there is an experimental increase \u0000in the concentration. It is evident that the \u0000distance between adjacent molecules of tryptophan decreases as their \u0000concentration increases. The optical properties of these clusters are \u0000obtained by studying the corresponding excited states and the molecular \u0000orbitals involved, showing charge transfers by using time-dependent density \u0000functional theory (TD-DFT) methods. The experimental spectroscopic data are \u0000obtained by using the clusters proposed, and good agreement is found by drawing \u0000a comparison with the theoretical data.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":"11 1","pages":"87-105"},"PeriodicalIF":0.0,"publicationDate":"2021-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42165584","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}

引用次数: 1

Methylene Blue Dye Adsorption onto Polyoxometalate Ionic Liquid Supported on Bentonite: Kinetic, Equilibrium and Thermodynamic Studies 膨润土负载多金属氧基离子液体吸附亚甲基蓝染料的动力学、平衡和热力学研究

物理化学期刊(英文) Pub Date : 2021-03-25 DOI: 10.4236/OJPC.2021.112006

Norah S. Alsubaie, Rawan M. Alshamrani, D. Domyati, Nadiayh Alahmadi, F. Bannani

{"title":"Methylene Blue Dye Adsorption onto Polyoxometalate Ionic Liquid Supported on Bentonite: Kinetic, Equilibrium and Thermodynamic Studies","authors":"Norah S. Alsubaie, Rawan M. Alshamrani, D. Domyati, Nadiayh Alahmadi, F. Bannani","doi":"10.4236/OJPC.2021.112006","DOIUrl":"https://doi.org/10.4236/OJPC.2021.112006","url":null,"abstract":"The potential of polyoxometalate ionic liquid POM-IL supported on low-cost \u0000and available eco-friendly Saudi raw bentonite in the adsorption of MB cationic \u0000dye was investigated. For this purpose, TOAx[α-XW11O39]@Bentonite (X = Si, P; TOA = \u0000TetraOctylAmmonium), namely SWB and PWB were prepared and characterized by IR, \u0000XRD, XRF, \u0000SEM, TEM and BET. Batch adsorption experiments showed that SWB and PWB have \u0000higher adsorption capacity than the raw bentonite with an enhancement of about \u000037% for SWB. The adsorption capacities of both SWB and PWB improved with \u0000increasing contact time and temperature and decreased with higher salt \u0000concentration in solution. The pH is shown to have insignificant effect on the \u0000adsorption of MB onto SWB and PWB. This result is quite meaningful in the adsorption process application \u0000since it makes pH complicated adjustment of the discharged contaminated water \u0000before treatment unnecessary. The Kinetic study expressed that the pseudo-second-order \u0000model described the adsorption process better than the pseudo first order. The \u0000experimental isotherm data were found to fit the Langmuir model compared to the \u0000Freundlich model with a maximum adsorption capacity 277.78 mg/g and 113.6 for \u0000PWB and SWB respectively. The thermodynamic parameters illustrated that the \u0000adsorption process was favorable, spontaneous and endothermic.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":"11 1","pages":"106-127"},"PeriodicalIF":0.0,"publicationDate":"2021-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49304402","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}

引用次数: 4

Simple Rational Model for Discharge of Batteries with Aqueous Electrolytes, Based on Nernst Equation 基于能斯特方程的水电解质电池放电的简单合理模型

物理化学期刊(英文) Pub Date : 2021-02-03 DOI: 10.4236/OJPC.2021.111001

P. G. Papadopoulos, C. Koutitas, C. Karayannis, Panos D. Kiousis, Yannis N. Dimitropoulos

{"title":"Simple Rational Model for Discharge of Batteries with Aqueous Electrolytes, Based on Nernst Equation","authors":"P. G. Papadopoulos, C. Koutitas, C. Karayannis, Panos D. Kiousis, Yannis N. Dimitropoulos","doi":"10.4236/OJPC.2021.111001","DOIUrl":"https://doi.org/10.4236/OJPC.2021.111001","url":null,"abstract":"A simple rational model is proposed for discharge of batteries with aqueous \u0000electrolytes, based on Nernst equation. Details of electrode kinetics are not \u0000taken into account. Only a few overall parameters of the battery are \u0000considered. A simple algorithm, with variable time step-length Δt, is presented, for proposed model. The model is \u0000first applied to Daniel cell, in order to clarify concepts and principles of battery operation. It is \u0000found that initial pinching, in time-history curve of voltage E-t, is due to initial under-concentration \u0000of product ion. Then, model is applied to a lead-acid battery. In absence of an ion product, \u0000and in order to construct nominator of Nernst ratio, such an ion, with \u0000coefficient tending to zero, is assumed, thus yielding unity in nominator. \u0000Time-history curves of voltage, for various values of internal resistance, are \u0000compared with corresponding published experimental curves. Temperature effect \u0000on voltage-time curve is examined. Proposed model can be extended to other \u0000types of batteries, which can be considered as having aqueous electrolytes, \u0000too.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":"11 1","pages":"1-11"},"PeriodicalIF":0.0,"publicationDate":"2021-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42789244","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}

引用次数: 3

Visible Light Hydrogen Evolution over α-MoO₃ and α-MoO₃/ZnO Hetero-Junction α-MoO3和α-MoO3/ZnO异质结上的可见光析氢

物理化学期刊(英文) Pub Date : 2021-01-01 DOI: 10.4236/ojpc.2021.113008

Kahina Bounache, A. Boudjemaa, S. Boumaza, Mériem Haddad, Warda Tallas, A. Belhadi, M. Trari

引用次数: 0

DFT Investigation of the Hydrogen Adsorption on Graphene and Graphene Sheet Doped with Osmium and Tungsten 掺杂锇钨的石墨烯及石墨烯片对氢吸附的DFT研究

物理化学期刊(英文) Pub Date : 2020-11-06 DOI: 10.4236/ojpc.2020.104012

Balqees Suliman Alshareef

引用次数: 4