首页 > 最新文献

物理化学期刊(英文)最新文献

英文 中文
Quantum Correlations: Entropy, Wave/Corpuscle Dualism, Bell Inequality 量子关联:熵、波/体对偶、Bell不等式
Pub Date : 2019-05-21 DOI: 10.4236/OJPC.2019.92005
S. Tosto
The paper shows that the second law of thermodynamics and Pauli principle are implications of the Bell inequality.
证明了热力学第二定律和泡利原理是贝尔不等式的蕴涵。
{"title":"Quantum Correlations: Entropy, Wave/Corpuscle Dualism, Bell Inequality","authors":"S. Tosto","doi":"10.4236/OJPC.2019.92005","DOIUrl":"https://doi.org/10.4236/OJPC.2019.92005","url":null,"abstract":"The paper shows that the second law of thermodynamics and Pauli principle are implications of the Bell inequality.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49559107","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: 2
Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts 基于DFT概念的(100)非洛地平表面模型反应性研究
Pub Date : 2019-02-15 DOI: 10.4236/OJPC.2019.91001
Carlos Tepech-Carrillo, R. Licona-Ibarra, J. F. Rivas-Silva, A. Flores-Riveros
In this study, Density Functional Theory including a dispersion correction is employed to model and analyze the structural, electronic and local reactivity of the (100) surface of felodipine. The surface energy calculated at the Generalized Gradient Approximation (GGA) level, along with plane waves as basis set and ultrasoft pseudopotentials, shows that the (100) surface is the most stable as compared to the (010) and (110) ones. In particular, we have focused on performing a quantitative study of the reactivity of the surface by means of the Fukui function and through the HOMO and LUMO populations. Our results can be related to some applications in the pharmaceutical chemistry of this compound.
在本研究中,采用包括色散校正的密度泛函理论对非洛地平(100)表面的结构、电子和局部反应性进行了建模和分析。在广义梯度近似(GGA)水平上计算的表面能,以及作为基集的平面波和超软赝势,表明与(010)和(110)表面相比,(100)表面是最稳定的。特别是,我们专注于通过Fukui函数和HOMO和LUMO群体对表面的反应性进行定量研究。我们的研究结果可能与该化合物在药物化学中的一些应用有关。
{"title":"Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts","authors":"Carlos Tepech-Carrillo, R. Licona-Ibarra, J. F. Rivas-Silva, A. Flores-Riveros","doi":"10.4236/OJPC.2019.91001","DOIUrl":"https://doi.org/10.4236/OJPC.2019.91001","url":null,"abstract":"In this study, Density Functional Theory including a dispersion correction is employed to model and analyze the structural, electronic and local reactivity of the (100) surface of felodipine. The surface energy calculated at the Generalized Gradient Approximation (GGA) level, along with plane waves as basis set and ultrasoft pseudopotentials, shows that the (100) surface is the most stable as compared to the (010) and (110) ones. In particular, we have focused on performing a quantitative study of the reactivity of the surface by means of the Fukui function and through the HOMO and LUMO populations. Our results can be related to some applications in the pharmaceutical chemistry of this compound.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46807438","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: 7
Poroelastic Modelling of Gravitational Compaction 重力压实的孔隙弹性模拟
Pub Date : 2019-01-01 DOI: 10.4236/ojpc.2019.93008
P. B. van der Weg
{"title":"Poroelastic Modelling of Gravitational Compaction","authors":"P. B. van der Weg","doi":"10.4236/ojpc.2019.93008","DOIUrl":"https://doi.org/10.4236/ojpc.2019.93008","url":null,"abstract":"","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70504233","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
Numerical Experiment for Dipole-Dipole Interaction in Electro-Magnetism with Help of a Regular Tetrahedron 电磁学中偶极-偶极相互作用的正四面体数值实验
Pub Date : 2019-01-01 DOI: 10.4236/ojpc.2019.91002
Panagis G. Papadopoulos, Panos D. Kiousis, Christos G. Karayannis
{"title":"Numerical Experiment for Dipole-Dipole Interaction in Electro-Magnetism with Help of a Regular Tetrahedron","authors":"Panagis G. Papadopoulos, Panos D. Kiousis, Christos G. Karayannis","doi":"10.4236/ojpc.2019.91002","DOIUrl":"https://doi.org/10.4236/ojpc.2019.91002","url":null,"abstract":"","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70504414","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
One-Step Fabrication of Methylthiazole-Functionalized Anion Exchange Membranes for Diffusion Dialysis 扩散透析用甲基噻唑功能化阴离子交换膜的一步制备
Pub Date : 2018-11-20 DOI: 10.4236/ojpc.2018.84007
Hong Hu, Wei Song
Anion exchange membranesusing brominated poly(2,6-dimethyl-1,4-phenylene oxide) (BPPO) as starting material were prepared from one-step functionalization by 4-methylthiazole (MTz). The obtain membranes with high thermal stability and mechanical strength showed satisfied diffusion dialysis performance for acid recovery. Specifically, when the optimal membrane was evaluated to recover acid from the simulated iron polishing waste solution (1.0 mol·L-1 FeCl2 + 0.2 mol·L-1 HCl), its acid diffusion coefficient (UH+) was 0.019 m h-1 and separation factor was 40.1 at 25°C, both of these two parameters are much higher than the corresponding values of the commercial DF-120 membrane, suggesting the great potential in the practical application for acid recovery.
以溴化聚(2,6-二甲基-1,4-苯基氧化物)(BPPO)为原料,采用4-甲基噻唑(MTz)一步官能化法制备了阴离子交换膜。所得膜具有较高的热稳定性和机械强度,具有良好的酸回收扩散透析性能。其中,对模拟抛光废液中酸的最佳回收膜(1.0 mol·L-1 FeCl2 + 0.2 mol·L-1 HCl)进行评价时,在25℃条件下,其酸扩散系数(UH+)为0.019 m h-1,分离因子为40.1,这两个参数均远高于工业DF-120膜的相应值,表明在酸回收的实际应用中具有很大的潜力。
{"title":"One-Step Fabrication of Methylthiazole-Functionalized Anion Exchange Membranes for Diffusion Dialysis","authors":"Hong Hu, Wei Song","doi":"10.4236/ojpc.2018.84007","DOIUrl":"https://doi.org/10.4236/ojpc.2018.84007","url":null,"abstract":"Anion exchange membranesusing brominated poly(2,6-dimethyl-1,4-phenylene oxide) (BPPO) as starting material were prepared from one-step functionalization by 4-methylthiazole (MTz). The obtain membranes with high thermal stability and mechanical strength showed satisfied diffusion dialysis performance for acid recovery. Specifically, when the optimal membrane was evaluated to recover acid from the simulated iron polishing waste solution (1.0 mol·L-1 FeCl2 + 0.2 mol·L-1 HCl), its acid diffusion coefficient (UH+) was 0.019 m h-1 and separation factor was 40.1 at 25°C, both of these two parameters are much higher than the corresponding values of the commercial DF-120 membrane, suggesting the great potential in the practical application for acid recovery.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45480723","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: 2
Quantum Statistics in Physical Chemistry, the Law of Mass Action and Epicatalysis 物理化学中的量子统计,质量作用和表面催化定律
Pub Date : 2018-11-20 DOI: 10.4236/OJPC.2018.84006
George S. Levy
The law of mass action, based on maxwellian statistics, cannot explain recent epicatalysis experiments but does when generalized to non-maxwellian statistics. Challenges to the second law are traced to statistical heterogeneity that falls outside assumptions of homogeneity and indistinguishability made by Boltzmann, Gibbs, Tolman and Von Neumann in their H-Theorems. Epicatalysis operates outside these assumptions. Hence, H-Theorems do not apply to it and the second law is bypassed, not broken. There is no contradiction with correctly understood established physics. Other phenomena also based on heterogeneous statistics include non-maxwellian adsorption, the field-induced thermoelectric effect and the reciprocal Hall effect. Elementary particles have well known distributions such as Fermi-Dirac and Bose Einstein, but composite particles such as those involved in chemical reactions, have complex intractable statistics not necessarily maxwellian and best determined by quantum modeling methods. A step by step solution for finding the quantum thermodynamic properties of a quantum composite gas, that avoids the computational requirement of modeling a large number of composite particles includes 1) quantum molecular modeling of a few particles, 2) determining their available microstates, 3) producing their partition function, 4) generating their statistics, and 5) producing the epicatalytic parameter for the generalized law of mass action.
基于麦克斯韦统计的质量作用定律不能解释最近的表催化实验,但当推广到非麦克斯韦统计时可以解释。对第二定律的挑战可以追溯到统计异质性,这些异质性超出了玻尔兹曼、吉布斯、托尔曼和冯·诺依曼在其H-定理中对同质性和不可区分性的假设。Epicatalystis在这些假设之外运作。因此,H-定理不适用于它,第二定律被绕过,而不是被打破。正确理解已有的物理学并不矛盾。其他基于异质统计的现象包括非麦克斯韦吸附、场致热电效应和互易霍尔效应。基本粒子具有众所周知的分布,如费米-狄拉克和玻色-爱因斯坦,但复合粒子,如参与化学反应的粒子,具有复杂而棘手的统计数据,不一定是麦克斯韦统计数据,最好由量子建模方法确定。一种用于寻找量子复合气体的量子热力学性质的分步解决方案,该解决方案避免了对大量复合粒子建模的计算要求,包括1)对少数粒子进行量子分子建模,2)确定它们可用的微观状态,3)产生它们的配分函数,4)生成它们的统计数据,和5)产生广义质量作用定律的表催化参数。
{"title":"Quantum Statistics in Physical Chemistry, the Law of Mass Action and Epicatalysis","authors":"George S. Levy","doi":"10.4236/OJPC.2018.84006","DOIUrl":"https://doi.org/10.4236/OJPC.2018.84006","url":null,"abstract":"The law of mass action, based on maxwellian statistics, cannot explain recent epicatalysis experiments but does when generalized to non-maxwellian statistics. Challenges to the second law are traced to statistical heterogeneity that falls outside assumptions of homogeneity and indistinguishability made by Boltzmann, Gibbs, Tolman and Von Neumann in their H-Theorems. Epicatalysis operates outside these assumptions. Hence, H-Theorems do not apply to it and the second law is bypassed, not broken. There is no contradiction with correctly understood established physics. Other phenomena also based on heterogeneous statistics include non-maxwellian adsorption, the field-induced thermoelectric effect and the reciprocal Hall effect. Elementary particles have well known distributions such as Fermi-Dirac and Bose Einstein, but composite particles such as those involved in chemical reactions, have complex intractable statistics not necessarily maxwellian and best determined by quantum modeling methods. A step by step solution for finding the quantum thermodynamic properties of a quantum composite gas, that avoids the computational requirement of modeling a large number of composite particles includes 1) quantum molecular modeling of a few particles, 2) determining their available microstates, 3) producing their partition function, 4) generating their statistics, and 5) producing the epicatalytic parameter for the generalized law of mass action.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48983434","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
Hydroxyalkylation of Cyclic Imides with Oxiranes Part III. Mechanism of the Reaction in Presence of Sodium Hydroxide Catalyst 环亚酰胺与环氧乙烷的羟基烷基化反应——第三部分——氢氧化钠催化剂存在下的反应机理
Pub Date : 2018-08-30 DOI: 10.4236/ojpc.2018.83005
J. Lubczak, Renata Lubczak, Dorota Naróg
The kinetics of reaction between cyclic monoimides (succinimide, phtalimide, and glutarimide) with ethylene and propylene oxides in presence of sodium hydroxide was studied. The effect of substrate and catalyst concentrations on the course of the reaction was investigated. Kinetics of reaction was studied by dilatometry, i.e. by measuring volume contraction of reaction mixture. The kinetic law describing the reaction of imides with oxiranes is: . where ccat, cAH and cB are concentrations of catalyst, imide, and oxirane, respectively. The relative reactivity of imides and oxiranes was: GI > PI ≥ SI and EO > PO. The reaction mechanism was proposed based upon experimentally determined rate law for the reaction of cyclic monoimides and oxiranes as well as analytical and instrumental analysis of products. The elementary reaction between oxirane and imide anion is rate determining step. The imide anion is formed by hydrogen cation transfer into catalytic hydroxide anion from dissociated NaOH. In the consecutive elemental reaction an imidate anion attack on the oxirane molecule occurs. It is the slowest stage of the reaction, limiting the entire process. All the studied reactions obey the same mechanism as can be concluded from isokinetic relationship of studied systems)
研究了在氢氧化钠存在下,环状单酰亚胺(琥珀酰亚胺、邻苯二甲酰胺和戊二酰亚胺)与环氧乙烷和环氧丙烷的反应动力学。考察了底物和催化剂浓度对反应过程的影响。通过膨胀法,即通过测量反应混合物的体积收缩来研究反应动力学。描述酰亚胺与环氧乙烷反应的动力学定律是:。其中ccat、cAH和cB分别是催化剂、酰亚胺和环氧乙烷的浓度。酰亚胺与环氧乙烷的相对反应活性为:GI>PI≥SI,EO>PO。基于实验确定的环状单酰亚胺与环氧乙烷反应的速率定律以及产物的分析和仪器分析,提出了反应机理。环氧乙烷和酰亚胺阴离子之间的基本反应是速率决定步骤。酰亚胺阴离子是通过氢阳离子从离解的NaOH转移到催化氢氧根阴离子中而形成的。在连续的元素反应中,酰亚胺阴离子对环氧乙烷分子的攻击发生。这是反应最慢的阶段,限制了整个过程。所有研究的反应都遵循相同的机理,这可以从所研究系统的等速关系中得出)
{"title":"Hydroxyalkylation of Cyclic Imides with Oxiranes Part III. Mechanism of the Reaction in Presence of Sodium Hydroxide Catalyst","authors":"J. Lubczak, Renata Lubczak, Dorota Naróg","doi":"10.4236/ojpc.2018.83005","DOIUrl":"https://doi.org/10.4236/ojpc.2018.83005","url":null,"abstract":"The kinetics of reaction between cyclic monoimides (succinimide, phtalimide, and glutarimide) with ethylene and propylene oxides in presence of sodium hydroxide was studied. The effect of substrate and catalyst concentrations on the course of the reaction was investigated. Kinetics of reaction was studied by dilatometry, i.e. by measuring volume contraction of reaction mixture. The kinetic law describing the reaction of imides with oxiranes is: . where ccat, cAH and cB are concentrations of catalyst, imide, and oxirane, respectively. The relative reactivity of imides and oxiranes was: GI > PI ≥ SI and EO > PO. The reaction mechanism was proposed based upon experimentally determined rate law for the reaction of cyclic monoimides and oxiranes as well as analytical and instrumental analysis of products. The elementary reaction between oxirane and imide anion is rate determining step. The imide anion is formed by hydrogen cation transfer into catalytic hydroxide anion from dissociated NaOH. In the consecutive elemental reaction an imidate anion attack on the oxirane molecule occurs. It is the slowest stage of the reaction, limiting the entire process. All the studied reactions obey the same mechanism as can be concluded from isokinetic relationship of studied systems)","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47349356","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
Simplified Step-by-Step Nonlinear Static Program Investigating Equilibrium Conditions of Electrons in Atom and Ionization Energies: Case Study on Argon 研究原子中电子平衡条件和电离能的简化逐步非线性静态程序:以氩为例
Pub Date : 2018-05-09 DOI: 10.4236/OJPC.2018.82003
P. G. Papadopoulos, C. Koutitas, Yannis N. Dimitropoulos, E. Aifantis
For investigation of equilibrium conditions of electrons in an atom, and Ionization Energies of Elements, a simplified deterministic static model is proposed. The electrons are initially uniformly and sparsely arranged on the outer surface of nucleus. Then, by taking into account the nucleus-electron interaction (attractive and repulsive) and the mutual electron-electron repulsions, and by a simple step-by-step nonlinear static analysis program, all the electrons are found to equilibrate on the outer surface of the same sphere, which is concentric and larger than nucleus. In a second stage, starting from an equilibrium sphere of electrons, one of the electrons is subjected to gradual forced removal, radially and outwards with respect to nucleus. Within each removal step, the produced work increment is determined and the increments are summed. When no more significant attraction is exerted by nucleus to removed electron, the total work gives the Ionization Energy. After removing of single electron, the remaining electrons fall on a lower shell, that is, they equilibrate on the outer surface of a smaller concentric sphere. For nucleus-electron interaction, an L-J (Lennard-Jones) type curve, attractive and repulsive, is adopted. When the parameter of this curve is n > 1.0, the Ionization Energy exhibits an upper bound. As parameter n increases from 1.0 up to 2.0, the attractive potential of L-J curve is gradually weakened. The proposed model is applied on Argon. It is observed that, as the number of electrons increases, the radius of equilibrium sphere increases, too, whereas the attractive nucleus-electron potential is reduced; thus the Ionization Energy is reduced, too. Particularly, as the number of electrons and the radius of equilibrium sphere exceed some critical values, the above two last quantities exhibit abrupt falls. A regular polyhedron is revealed, which can accommodate Elements up to atomic number Z = 146, that is 28 more than Z = 118 of existing last Element, as guide for initial locations of electrons in the above first program.
为了研究原子中电子的平衡条件和元素的电离能,提出了一个简化的确定静态模型。电子最初均匀而稀疏地排列在原子核的外表面。然后,通过考虑核-电子相互作用(吸引和排斥)和电子-电子相互排斥,并通过一个简单的逐步非线性静态分析程序,发现所有电子都在同一球体的外表面上平衡,该球体是同心的,比核大。在第二阶段,从电子的平衡球开始,其中一个电子受到相对于原子核径向和向外的逐渐强制去除。在每个移除步骤中,确定产生的功增量,并对增量求和。当原子核对被移除的电子不再施加更大的吸引力时,总功给出电离能。去除单个电子后,剩余的电子落在较低的壳层上,也就是说,它们在较小同心球的外表面上平衡。对于核-电子相互作用,采用了L-J(Lennard-Jones)型吸引和排斥曲线。当该曲线的参数n>1.0时,电离能呈现出一个上界。随着参数n从1.0增加到2.0,L-J曲线的吸引力逐渐减弱。所提出的模型应用于氩气。观察到,随着电子数量的增加,平衡球的半径也增加,而吸引核的电子势降低;因此电离能也降低了。特别地,当电子数和平衡球半径超过一些临界值时,上述最后两个量表现出突然下降。揭示了一个正多面体,它可以容纳原子序数Z=146的元素,比现有最后一个元素的Z=118多28个,作为上述第一程序中电子初始位置的指南。
{"title":"Simplified Step-by-Step Nonlinear Static Program Investigating Equilibrium Conditions of Electrons in Atom and Ionization Energies: Case Study on Argon","authors":"P. G. Papadopoulos, C. Koutitas, Yannis N. Dimitropoulos, E. Aifantis","doi":"10.4236/OJPC.2018.82003","DOIUrl":"https://doi.org/10.4236/OJPC.2018.82003","url":null,"abstract":"For investigation of equilibrium conditions of electrons in an atom, and Ionization Energies of Elements, a simplified deterministic static model is proposed. The electrons are initially uniformly and sparsely arranged on the outer surface of nucleus. Then, by taking into account the nucleus-electron interaction (attractive and repulsive) and the mutual electron-electron repulsions, and by a simple step-by-step nonlinear static analysis program, all the electrons are found to equilibrate on the outer surface of the same sphere, which is concentric and larger than nucleus. In a second stage, starting from an equilibrium sphere of electrons, one of the electrons is subjected to gradual forced removal, radially and outwards with respect to nucleus. Within each removal step, the produced work increment is determined and the increments are summed. When no more significant attraction is exerted by nucleus to removed electron, the total work gives the Ionization Energy. After removing of single electron, the remaining electrons fall on a lower shell, that is, they equilibrate on the outer surface of a smaller concentric sphere. For nucleus-electron interaction, an L-J (Lennard-Jones) type curve, attractive and repulsive, is adopted. When the parameter of this curve is n > 1.0, the Ionization Energy exhibits an upper bound. As parameter n increases from 1.0 up to 2.0, the attractive potential of L-J curve is gradually weakened. The proposed model is applied on Argon. It is observed that, as the number of electrons increases, the radius of equilibrium sphere increases, too, whereas the attractive nucleus-electron potential is reduced; thus the Ionization Energy is reduced, too. Particularly, as the number of electrons and the radius of equilibrium sphere exceed some critical values, the above two last quantities exhibit abrupt falls. A regular polyhedron is revealed, which can accommodate Elements up to atomic number Z = 146, that is 28 more than Z = 118 of existing last Element, as guide for initial locations of electrons in the above first program.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45020797","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
A Specific Periodic Table for Chemistry of Organic, Semi-Organic and Inorganic Elements: Compatibility with the Even-Odd Rule,the Number of Electrons and the Isoelectronicity Rule 有机、半有机和无机元素化学的特定周期表:与偶奇规则、电子数和等电子性规则的相容性
Pub Date : 2018-05-09 DOI: 10.4236/OJPC.2018.82004
G. Auvert
Following the introduction of the new even-odd and isoelectronic rules and definitions affecting the understanding of electronic structure and bonds, the author has thought necessary to summarize understandings in the form of a table. The classical periodic table, a simple tool used by generations of physicists, is here extended to become a useful tool aimed specifically at chemists. In chemistry, position and number of covalent bonds of each atom are needed, as well as the exact location of charges. The table gives the number of possible bonds for each element and reveals how it is affected by charges. Additionally, the specific table indicates for each atom its isoelectronic elements and highlights the distinction between organic and inorganic elements. Discussion is led on the first two rows of the table by successfully comparing its statement with more than 50 well-known liquid and gaseous compounds.
在介绍了影响电子结构和键理解的新的奇偶和等电子规则和定义之后,作者认为有必要以表格的形式总结理解。经典元素周期表是几代物理学家使用的一种简单工具,在这里被扩展为专门针对化学家的有用工具。在化学中,需要每个原子共价键的位置和数量,以及电荷的确切位置。该表给出了每个元素可能的键的数量,并揭示了它是如何受到电荷的影响的。此外,具体的表格显示了每个原子的等电子元素,并强调了有机元素和无机元素之间的区别。通过成功地将其陈述与50多种已知的液体和气体化合物进行比较,对表格的前两行进行了讨论。
{"title":"A Specific Periodic Table for Chemistry of Organic, Semi-Organic and Inorganic Elements: Compatibility with the Even-Odd Rule,the Number of Electrons and the Isoelectronicity Rule","authors":"G. Auvert","doi":"10.4236/OJPC.2018.82004","DOIUrl":"https://doi.org/10.4236/OJPC.2018.82004","url":null,"abstract":"Following the introduction of the new even-odd and isoelectronic rules and definitions affecting the understanding of electronic structure and bonds, the author has thought necessary to summarize understandings in the form of a table. The classical periodic table, a simple tool used by generations of physicists, is here extended to become a useful tool aimed specifically at chemists. In chemistry, position and number of covalent bonds of each atom are needed, as well as the exact location of charges. The table gives the number of possible bonds for each element and reveals how it is affected by charges. Additionally, the specific table indicates for each atom its isoelectronic elements and highlights the distinction between organic and inorganic elements. Discussion is led on the first two rows of the table by successfully comparing its statement with more than 50 well-known liquid and gaseous compounds.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45506809","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
Corrosion Inhibitory Studies of Novel Schiff Bases Derived from Hydralazine Hydrochloride on Mild Steel in Acidic Media 盐酸肼嗪Schiff碱在酸性介质中对软钢的缓蚀性能研究
Pub Date : 2018-01-24 DOI: 10.4236/OJPC.2018.81002
R. N. Njong, B. N. Ndosiri, E. Nfor, O. E. Offiong
The inhibition performance of 1-hydralazinophthalazine (HPZ) (1), and synthesized1-(2-[(5-methylfuran-2-yl)methylene)] hydrazono) phthalazine (MFHPZ) (2), 1-(phthalazin-1(2H)-one) [(pyridin-2-yl) ethylidene] hydrazone (ACPHPZ) (3) and (2-acetylthiophene hydrazono) phthalazine (ACTHPZ) (4) has been investigated for mild steel in 1 M HCl. Compound 4 shows maximum inhibition efficiency of 93% at 5.0 × 10-3 M concentration. The evaluation of thermodynamics and activation parameters indicated spontaneous adsorption of the inhibitor molecules which takes place through chemisorption. The adsorption of 3 and 2 follows Langmuir adsorption isotherm and Temkin adsorption isotherm for 4 and 1. The inhibitor efficiency was of the order 4 > 3 > 1 > 2. Impedance study for the representative inhibitor compounds 4 and 3 showed that decrease in charge transfer resistance is responsible for effective protection of mild steel surface by the tested inhibitor.
研究了1-肼氮酞(HPZ)(1)和合成的1-(2-[(5-甲基呋喃-2-基)亚甲基)]腙(MFHPZ)(2)、1-(酞-1(2H)- 1)[(吡啶-2-基)乙基]腙(ACPHPZ)(3)和(2-乙酰噻吩腙)酞(ACTHPZ)(4)在1 M盐酸中对低碳钢的缓蚀性能。在5.0 × 10-3 M浓度下,化合物4的抑菌率最高,达93%。热力学和活化参数的评价表明,缓蚀剂分子通过化学吸附发生了自发吸附。3和2的吸附遵循Langmuir吸附等温线,4和1的吸附遵循Temkin吸附等温线。缓蚀剂的效率为4 > 3 >> 2。对具有代表性的缓蚀剂化合物4和3的阻抗研究表明,所测缓蚀剂有效保护低碳钢表面的原因是电荷传递电阻的降低。
{"title":"Corrosion Inhibitory Studies of Novel Schiff Bases Derived from Hydralazine Hydrochloride on Mild Steel in Acidic Media","authors":"R. N. Njong, B. N. Ndosiri, E. Nfor, O. E. Offiong","doi":"10.4236/OJPC.2018.81002","DOIUrl":"https://doi.org/10.4236/OJPC.2018.81002","url":null,"abstract":"The inhibition performance of 1-hydralazinophthalazine (HPZ) (1), and synthesized1-(2-[(5-methylfuran-2-yl)methylene)] hydrazono) phthalazine (MFHPZ) (2), 1-(phthalazin-1(2H)-one) [(pyridin-2-yl) ethylidene] hydrazone (ACPHPZ) (3) and (2-acetylthiophene hydrazono) phthalazine (ACTHPZ) (4) has been investigated for mild steel in 1 M HCl. Compound 4 shows maximum inhibition efficiency of 93% at 5.0 × 10-3 M concentration. The evaluation of thermodynamics and activation parameters indicated spontaneous adsorption of the inhibitor molecules which takes place through chemisorption. The adsorption of 3 and 2 follows Langmuir adsorption isotherm and Temkin adsorption isotherm for 4 and 1. The inhibitor efficiency was of the order 4 > 3 > 1 > 2. Impedance study for the representative inhibitor compounds 4 and 3 showed that decrease in charge transfer resistance is responsible for effective protection of mild steel surface by the tested inhibitor.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46246897","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: 5
期刊
物理化学期刊(英文)
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1