Molecular simulation of the vapour–liquid phase coexistence of neon and argon using ab initio potentials

Literature Information

Publication Date 2001-03-02
DOI 10.1039/B008061F
Impact Factor 3.676
Authors

Patrick S. Vogt, Rail Liapine, Barbara Kirchner, Anthony J. Dyson, Hanspeter Huber, Gianluca Marcelli, Richard J. Sadus


View Original

Abstract

Gibbs ensemble simulations using ab initio intermolecular potentials are reported for the vapour–liquid phase coexistence of neon and argon. For neon two different quantum chemical ab initio potentials of well-known quality are used to investigate the effect of the quality of pair interactions. In addition calculations are also reported for neon using a potential that includes three-body interactions. For argon, simulations are compared with results obtained from NPH-ensemble molecular dynamics simulations. It is found that the results of a perfect pair potential must occur outside the experimental temperature–density phase envelope. Therefore, if a perfect pair potential is used, many-body interactions and quantum effects must be considered to obtain good agreement with experiment.

Related Literature

Chiroptical inversion for isolated vibronic transitions of supersonic beam-cooled molecules

Jörn Lepelmeier, José Lorenzo Alonso-Gómez, Farinaz Mortaheb, Ulrich Boesl, Ulrich Heiz, Aras Kartouzian

2017-06-19 Paper

DOI: 10.1039/C7CP02596C

Silica nanoparticle monolayers on a macroion modified surface: formation mechanism and stability

M. Morga, Z. Adamczyk, D. Kosior

2017-07-27 Paper

DOI: 10.1039/C7CP03876C

Polarity governed selective amplification of through plane proton shuttling in proton exchange membrane fuel cells

Manu Gautam, Mruthyunjayachari Chattanahalli Devendrachari, Ravikumar Thimmappa, Alagar Raja Kottaichamy, Shahid Pottachola Shafi, Pramod Gaikwad, Harish Makri Nimbegondi Kotresh, Musthafa Ottakam Thotiyl

2017-02-20 Paper

DOI: 10.1039/C6CP07724B

Enhancement in thermoelectric performance of SiGe nanoalloys dispersed with SiC nanoparticles

M. Jayasimhadri, Bhasker Gahtori, Anil Kumar, A. K. Srivastava, Ajay Dhar

2017-08-31 Paper

DOI: 10.1039/C7CP04240J

The structure of liquid alkali nitrates and nitrites

Martin C. Wilding, Mark Wilson, Mauro C. C. Ribeiro, Chris J. Benmore, Anthony Tamalonis, J. B. Parise

2017-07-26 Paper

DOI: 10.1039/C7CP03465B

Graphitic carbon coupled poly(anthraquinone) for proton shuttle flow-in-a-cell application

Selvam Mathi, Rudra Kumar, Rajaram K. Nagarale, Ashutosh Sharma

2017-02-22 Paper

DOI: 10.1039/C6CP08419B

Novel benzodithiophene-based polymer acceptors for efficient organic solar cells

Quan-Song Li, Ze-Sheng Li

2017-08-08 Paper

DOI: 10.1039/C7CP04372D

A simple bulk modulus model for crystal materials based on the bond valence model

Xiao Liu, Hao Wang, Weimin Wang, Zhengyi Fu

2017-07-27 Paper

DOI: 10.1039/C7CP03739B

Prediction of thermodynamically stable Li–B compounds at ambient pressure

Dian-Hui Wang

2017-02-23 Paper

DOI: 10.1039/C6CP08900C

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.