Molecular simulation of the vapour–liquid phase coexistence of neon and argon using ab initio potentials
Literature Information
Patrick S. Vogt, Rail Liapine, Barbara Kirchner, Anthony J. Dyson, Hanspeter Huber, Gianluca Marcelli, Richard J. Sadus
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.
Recommended Journals
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
DOI: 10.1039/C7CP02596C
Silica nanoparticle monolayers on a macroion modified surface: formation mechanism and stability
M. Morga, Z. Adamczyk, D. Kosior
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
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
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
DOI: 10.1039/C7CP03465B
Swollen micelles and alcohol–surfactant co-adsorption: structures and mechanisms from liquid- and solid-state 1H–1H NMR spectroscopy
Christian Totland, Anne Marit Blokhus
DOI: 10.1039/C6CP08506G
Graphitic carbon coupled poly(anthraquinone) for proton shuttle flow-in-a-cell application
Selvam Mathi, Rudra Kumar, Rajaram K. Nagarale, Ashutosh Sharma
DOI: 10.1039/C6CP08419B
Novel benzodithiophene-based polymer acceptors for efficient organic solar cells
Quan-Song Li, Ze-Sheng Li
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
DOI: 10.1039/C7CP03739B
Prediction of thermodynamically stable Li–B compounds at ambient pressure
Dian-Hui Wang
DOI: 10.1039/C6CP08900C
You might also like
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...
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 ...
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...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
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...
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...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
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...
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...
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...
Source Journal
Physical Chemistry Chemical Physics

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.














