X-ray diffraction study and models of liquid ethane at 105 and 181 K

Sandler, Stanley I.; Lombardo, M. G.; Wong, David Shan-Hill; Habenschuss, A.; Narten, A. H.

doi:10.1063/1.444020

Cited by 27 publications

(9 citation statements)

References 11 publications

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“…Despite methane itself appearing spherically symmetric in X-ray experiments, intermolecular structural correlations revealed distributions indicative of tetrahedral molecular symmetry [15]. Similar studies have been reported for ethane [16], propane [17], n-butane [18], n-pentane [19], and so on. A common thread through these studies is that n-alkanes have increasing molecular flexibility with length and present richly complicated intermolecular structures.…”

Section: Introductionsupporting

confidence: 80%

Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids

Lindberg

Baker

Hanley

et al. 2021

Liquids

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The properties of alkanes are consequential for understanding many chemical processes in nature and industry. We use molecular dynamics simulations with the Amber force field GAFF2 to examine the structure of pure liquids at each respective normal boiling point, spanning the 15 n-alkanes from methane to pentadecane. The densities predicted from the simulations are found to agree well with reported experimental values, with an average deviation of 1.9%. The enthalpies of vaporization have an average absolute deviation from experiment of 10.4%. Radial distribution functions show that short alkanes have distinct local structures that are found to converge with each other with increasing chain length. This provides a unique perspective on trends in the n-alkane series and will be useful for interpreting similarities and differences in the n-alkane series as well as the breakdown of ideal solution behavior in mixtures of these molecules.

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Section: Introductionsupporting

confidence: 80%

Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids

Lindberg

Baker

Hanley

et al. 2021

Liquids

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“… Carbon–carbon pair correlation function g CC for liquid ethane at 105 K as calculated by AIREBO and the current model, and from experiment 31. [Color figure can be viewed in the online issue, which is available at www.interscience.wiley.com.]…”

Section: Resultsmentioning

confidence: 99%

Empirical bond‐order potential for hydrocarbons: Adaptive treatment of van der Waals interactions

Liu

Stuart

2007

J Comput Chem

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Bond-order potentials provide a powerful class of models for simulating chemically reactive systems with classical potentials. In these models, the covalent bonding interactions adapt to the environment, allowing bond strength to change in response to local chemical changes. However, the non-bonded interactions should also adapt in response to chemical changes, an effect which is neglected in current bond-order potentials. Here the AIREBO potential is extended to include adaptive Lennard-Jones terms, allowing the van der Waals interactions to vary adaptively with the chemical environment. The resulting potential energy surface and its gradient remain continuous, allowing it to be used for dynamics simulations. This new potential is parameterized for hydrocarbons, and is fit to the energetics and densities of a variety of condensed phase molecular hydrocarbons. The resulting model is more accurate for modeling aromatic and other unsaturated hydrocarbon species, for which the original AIREBO potential had some deficiencies. Testing on compounds not used in the fitting procedure shows that the new model performs substantially better in predicting heats of vaporization and pressures (or densities) of condensed-phase molecular hydrocarbons.

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“…2 and 3. The structures of methane at 92 K and ethane at 181 K were used in fitting the AIREBO model parameters, and the model is able to reproduce the experimental pair correlation functions 48,49 quite accurately. The REBO model, on the other hand, generates liquids that are largely unstructured, with too many intermolecular pairs at close distances.…”

Section: B Hydrocarbonsmentioning

confidence: 99%

A reactive potential for hydrocarbons with intermolecular interactions

Stuart

Tutein

Harrison

2000

The Journal of Chemical Physics

3,821

2,252

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A potential function is presented that can be used to model both chemical reactions and intermolecular interactions in condensed-phase hydrocarbon systems such as liquids, graphite, and polymers. This potential is derived from a well-known dissociable hydrocarbon force field, the reactive empirical bond-order potential. The extensions include an adaptive treatment of the nonbonded and dihedral-angle interactions, which still allows for covalent bonding interactions. Torsional potentials are introduced via a novel interaction potential that does not require a fixed hybridization state. The resulting model is intended as a first step towards a transferable, empirical potential capable of simulating chemical reactions in a variety of environments. The current implementation has been validated against structural and energetic properties of both gaseous and liquid hydrocarbons, and is expected to prove useful in simulations of hydrocarbon liquids, thin films, and other saturated hydrocarbon systems.

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X-ray diffraction study and models of liquid ethane at 105 and 181 K

Cited by 27 publications

References 11 publications

Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids

Density, Enthalpy of Vaporization and Local Structure of Neat N-Alkane Liquids

Empirical bond‐order potential for hydrocarbons: Adaptive treatment of van der Waals interactions

A reactive potential for hydrocarbons with intermolecular interactions

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