Accurate effective potentials and virial coefficients in real fluids Part IV. Heterodiatomic and polyatomic substances with permanent multipoles and their mixtures with noble gases

文献信息

发布日期 2001-06-08
DOI 10.1039/B103003P
影响因子 3.676
作者

Ian A. McLure


查看原文

摘要

The approximate nonconformal (ANC) theory recently proposed has been very successful for determining effective interaction parameters from the measured gas imperfection B(T) for a variety of substances, from the noble gases to perfluoro-n-alkanes. Here we report the application of the ANC treatment to the polar substances: NO, CO, HCl, CO2, H2O, D2O, NH3, CH2:CH2 and SF6 and predict the cross interactions in the mixtures of these substances with noble gases. The theory is successful in describing B(T). It also permits us to extract atom–atom potential parameters for CO. The resulting C–C interaction follows the simple dependence on atomic number already found for other atoms. For NO, which is partially dimerised in the gas phase, and using the approach pioneered by Guggenheim and Scott, the ANC theory gives a very good account of the observed B(T) for partially dimerised NO. Lastly, the ANC prediction of the cross virial coefficient is in excellent agreement with experiment in all but one of the binary mixtures considered.

相关文献

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy

Maria Baias, Cory M. Widdifield, Jean-Nicolas Dumez, Hugh P. G. Thompson, Timothy G. Cooper, Elodie Salager, Sirena Bassil, Robin S. Stein, Anne Lesage, Graeme M. Day, Lyndon Emsley

2013-02-19 Paper

DOI: 10.1039/C3CP41095A

From solvated ions to ion-pairing: a THz study of lanthanum(iii) hydration

Vinay Sharma, Fabian Böhm, Michael Seitz, Gerhard Schwaab, Martina Havenith

2013-04-10 Paper

DOI: 10.1039/C3CP50865J

Ultrafast spectroscopy of linear carbon chains: the case of dinaphthylpolyynes

D. Fazzi, A. Milani, D. Brida, C. Manzoni, E. Cinquanta, M. Devetta, L. Ravagnan, P. Milani, F. Cataldo, L. Lüer, R. Wannemacher, J. Cabanillas-Gonzalez, M. Negro, S. Stagira, C. Vozzi

2013-04-19 Paper

DOI: 10.1039/C3CP50508A

The electronic structure of pyracene: a spectroscopic and computational study

Johannes Auerswald, Bernd Engels, Ingo Fischer, Thiemo Gerbich, Jörg Herterich, Anke Krueger, Melanie Lang, Hans-Christian Schmitt, Christof Schon, Christof Walter

2013-03-27 Paper

DOI: 10.1039/C3CP44271C

An ab initio investigation of Li2M0.5N0.5SiO4 (M, N = Mn, Fe, Co Ni) as Li-ion battery cathode materials

Sirous Asgari, Doretta Capsoni, Piercarlo Mustarelli

2013-04-23 Communication

DOI: 10.1039/C3CP51481A

Charge carrier separation in nanostructured TiO2 photoelectrodes for water splitting

Alexander J. Cowan, Wenhua Leng, Piers R. F. Barnes, David R. Klug, James R. Durrant

2013-04-17 Paper

DOI: 10.1039/C3CP50318F

Self-assembly of semiconductor/insulator interfaces in one-step spin-coating: a versatile approach for organic field-effect transistors

Chuan Liu, Yun Li, Michael V. Lee, Akichika Kumatani, Kazuhito Tsukagoshi

2013-02-27 Perspective

DOI: 10.1039/C3CP44715D

您可能还喜欢

化合物问答

什么是5-Fluoro-4-iodo-2-methylaniline(CAS号:307306-08-7)?

5-氟-4-碘-2-甲氨基苯属于芳香族化合物,其分子式为C8H7FN2I。该化合物具有一定的反应活性,在有机合成和药物化学领域有一定的应用。

307306-08-75-Fluoro-4-iodo-2-me...
化合物问答

4-氟-3-硝基三氟甲苯(CAS号:367-86-2)通常如何合成?

4-氟-3-硝基三氟甲苯通常通过将三氟甲基苯在酸性条件下催化氧化为三氟甲基硝基苯,然后进行氟化反应得到目标化合物。该过程需要使用催化剂,如三氟乙酸,反应产率较高...

367-86-21-Fluoro-2-nitro-4-(...
化合物问答

6-氯-9-(2,3,5-三苯甲酰氧基-2-C-甲基-beta-D-呋喃核糖基)-9H-嘌呤(CAS号:205171-05-7)的物理化学性质是什么?

该化合物为白色至类白色晶体,分子量约为1046.95。它在水中几乎不溶,在有机溶剂如乙腈和甲醇中具有一定的溶解性。该化合物具有良好的化学稳定性和生物活性。

205171-05-76-Chloro-9-(2-C-meth...
化合物问答

如何储存6-氟喹啉-4-羧酸(CAS号:220844-73-5)?

6-氟喹啉-4-羧酸应储存在阴凉、干燥、通风良好的地方,避免阳光直射。储存在密闭容器中,避免与空气中的水分接触。储存温度应控制在室温以下,避免高温。

220844-73-56-Fluoroquinoline-4-...
化合物问答

(2S,2'S,3S,3'S)-3,3'-di-tert-butyl-4,4'-bis(2,6-dimethoxyphenyl)-2,2',3,3'-tetrahydro-2,2'-bibenzo[d][1,3]oxaphosphole(CAS号:1435940-21-8)通常如何合成?

该化合物通常通过芳香族化合物的亲核取代反应合成,首先将2,6-二甲氧基苯基引入到双环结构中,然后通过特定条件下的还原或氧化反应引入二叔丁基。反应过程中使用了钯作...

1435940-21-8(2S,2'S,3S,3'S)-4,4'...
化合物问答

如何储存KY02111(CAS号:1118807-13-8)?

KY02111应储存于阴凉、干燥、通风良好的地方,避免阳光直射和高温环境。应使用合适的密闭容器储存,并确保容器密封良好,防止水分和潮气进入。在储存期间,应注意检...

1118807-13-8N-(6-chlorobenzo[d]t...
化合物问答

如何储存4-(4-氯苯氧基)丁酸乙酯(CAS号:59227-79-1)?

4-(4-氯苯氧基)丁酸乙酯应储存在阴凉、干燥、通风良好的地方,远离火源和热源。避免阳光直射,防止容器破裂导致泄漏。储存时应保持容器密封,避免与空气中的水蒸气接...

59227-79-1Ethyl 4-(4-chlorophe...
化合物问答

4-庚基苯乙酮(CAS号:37593-03-6)安全吗?

4-庚基苯乙酮相对安全,但在使用和储存时仍需注意。应避免吸入其蒸气,避免皮肤接触,使用时需佩戴防护眼镜和手套。储存时应远离火源和热源,保持容器密封,放置于阴凉、...

37593-03-61-(4-Heptylphenyl)et...
化合物问答

什么是乙基2-氨基-4-(3-溴苯基)噻吩-3-羧酸乙酯(CAS号:438218-48-5)?

乙基2-氨基-4-(3-溴苯基)噻吩-3-羧酸乙酯是一种有机化合物,分子式为C16H12BrN2O2S。它是一种含有噻吩环、氨基、溴苯基和羧酸酯结构的化合物。这...

438218-48-5ethyl 2-amino-4-(3-b...
化合物问答

什么是(9ci)-2-氨基-6-甲基-苯甲酰胺(CAS号:1885-31-0)?

(9ci)-2-氨基-6-甲基-苯甲酰胺是一种化学化合物,其英文名称为2-Amino-6-methylbenzamide,CAS号为1885-31-0。该化合物...

1885-31-02-Amino-6-methylbenz...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐化合物

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。