Advances in Molecular Relaxation and Interaction Processes最新文献_第2页

A model of collective water molecule motion in water 水分子在水中集体运动的模型

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-11-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80043-5

V.I. Jashkichev

引用次数: 3

Etude par spectroscopie infrarouge de la coordination et de l'adsorption de (CD3)2CHOH. II - adsorption sur alumine 红外光谱研究(CD3)2CHOH的配位和吸附。II -氧化铝吸附

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-11-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80046-0

J.P. Gallas, C. Binet

{"title":"Etude par spectroscopie infrarouge de la coordination et de l'adsorption de (CD3)2CHOH. II - adsorption sur alumine","authors":"J.P. Gallas, C. Binet","doi":"10.1016/0378-4487(82)80046-0","DOIUrl":"10.1016/0378-4487(82)80046-0","url":null,"abstract":"<div>A preliminary study of aluminium isopropoxyde [(CD3)2CHO]3Al in carbon tetrachloride solutions led to the characterization of the γ(CH), δ(CH) and ν(CH) vibrations in the isopropoxyde groups either free or coordinated in autoassociation complexes. Different species, dissociated or coordinated, formed when isopropanol(D6) is adsorbed on to site pairs (O,Al) have been shown by the ν(CH) and {δ(CH),δ(OH)} studies of coadsorption of isopropanol(D6) with pyridine(D5) (a Lewis base) or aluminium pentachloride (a Lewis acid) or perfluorotertiobutanol, which is dissociatively adsorbed. The isopropanol(D6) dissociation needs a very basic O site. The coordination takes over both the Lewis base and the H bond donor functions of the hydroxyl groups ; two coordinated species are formed on site pairs (O strong base, Al weak acid) and (O weak base, Al strong acid). The interaction energy is tentatively evaluated to − 40 kcal mol−1. Very acidic hydroxyl groups are created when perfluorotertiobutanol is adsorbed : the energy of the hydrogen bridge which they form with physisorbed isopropanol(D6) may be of − 12 kcal mol−1.</div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"24 3","pages":"Pages 207-221"},"PeriodicalIF":0.0,"publicationDate":"1982-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80046-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90107718","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

Etude par spectroscopie infrarouge de la coordination et de l'adsorption de (CD3)2CHOH. I - coordination avec des acides de lewis 红外光谱研究(CD3)2CHOH的配位和吸附。I -与路易斯酸配位

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-11-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80045-9

J.P. Gallas, C. Binet

引用次数: 6

Dynamic shear viscosity measurements in aqueous sodium deoxycholate solutions 脱氧胆酸钠水溶液的动态剪切粘度测量

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-11-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80044-7

R. Płowiec, P. Kiełczynski, G. D'Arrigo , C. La Mesa

引用次数: 1

Computer simulation of the molecular dynamics of liquid dichloro methane 液体二氯甲烷分子动力学的计算机模拟

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-10-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80031-9

M.W. Evans, M. Ferrario

{"title":"Computer simulation of the molecular dynamics of liquid dichloro methane","authors":"M.W. Evans, M. Ferrario","doi":"10.1016/0378-4487(82)80031-9","DOIUrl":"10.1016/0378-4487(82)80031-9","url":null,"abstract":"<div>The molecular dynamics of CH2Cl2 in the liquid state have been simulated with two model representations of the intermolecular potential. These consist of a 3 × 3 and 5 × 5 atom-atom simulation with or without fractional charges at the atomic sites. A variety of thermodynamical and spectroscopic results show that the 5 × 5 potential is the more accurate. The effect of adding charges is significant but not pronounced. For example the simulated far infra-red spectrum looks 15% more like the real thing after an attempt has been made to include charge-charge electrodynamics. It is clear, however, that a better representation of the intermolecular pair potential of CH2Cl2 is needed to match the far infra-red results, and this can probably be obtained by measurements of the second <math><mtext>dielectric</mtext></math> virial of CH2Cl2 over a sufficient temperature range. A coordinated experimental effort is needed to test the wide-range of simulated spectra now available for the asymmetric top CH2Cl2.</div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"24 2","pages":"Pages 75-105"},"PeriodicalIF":0.0,"publicationDate":"1982-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80031-9","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76909814","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: 8

A Pedestrian approach to the dynamics of molecular liquids 分子液体动力学的简单方法

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-10-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80033-2

B.K.P. Scaife

引用次数: 0

Computer simulation of molecular liquids 分子液体的计算机模拟

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-10-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80032-0

A. Bellemans

引用次数: 20

Molecular dynamics simulation of liquid chloroform 液体氯仿的分子动力学模拟

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-10-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80034-4

Myron W. Evans

{"title":"Molecular dynamics simulation of liquid chloroform","authors":"Myron W. Evans","doi":"10.1016/0378-4487(82)80034-4","DOIUrl":"10.1016/0378-4487(82)80034-4","url":null,"abstract":"<div>A molecular dynamics simulation of CHCl3 is reported using a 5 × 5 Lennard-Jones atom-atom potential with partial charges at each atomic site. Thermodynamic and spectral properties have been computed for direct comparison with a range of experimental measurements. In general the agreement is good, given the semi-empirical nature of the pair potential used. Having checked the efficiency of the simulation in this way it is possible to use the algorithm to investigate molecular properties of liquid CHCl3 which are not easily detectible with experimental or purely (non-numerical) theoretical methods. A range of mixed autocorrelation functions of the type 〈A(o)B(t)〉 has been used in this way to investigate: a) non Gaussian effects in the liquid state of CHCl3; b) non-linear effects; c) rotation/translation effects too subtle for detection with present-day spectroscopic methods. It is clear that the classical theory of the Brownian motion [12] is in need of development because the simulation shows that it is not possible to factorise conditional probability density functions of rotation and translation into purely constituent parts. The pair-potential could be improved if measurements on the second dielectric virial coefficient of CHCl3 vapour were to become available over a sufficient range of density.</div>","PeriodicalId":100049,"journal":{"name":"Advances in Molecular Relaxation and Interaction Processes","volume":"24 2","pages":"Pages 123-138"},"PeriodicalIF":0.0,"publicationDate":"1982-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4487(82)80034-4","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74362073","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

Cybernetic spectroscopy of molecular rototranslation in the liquid state 液体状态下分子旋转平移的控制论光谱

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-10-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80035-6

M.W. Evans, M. Ferrario

引用次数: 3

A uniformly convergent alternative to the davidson-cole distribution function 戴维森-科尔分布函数的一个一致收敛的替代方案

Advances in Molecular Relaxation and Interaction Processes Pub Date : 1982-09-01 Epub Date: 2002-10-08 DOI: 10.1016/0378-4487(82)80074-5

Ellis Strick

引用次数: 0