Atomic-potential parameters for H2 and D2: quantum corrections in the calculation of second-virial coefficients

Wang, W.F.

doi:10.1016/s0022-4073(02)00043-2

Cited by 28 publications

(6 citation statements)

References 16 publications

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“…(1) , and B a, μ (1) are supplemented according to the equations proposed by Wang, 50 as presented in Table S4 and Figure 4. We ascertained that, at low temperatures, all cross second virial coefficients B 2 (T) corrected are closer to the experimental values and made a certain contribution.…”

Section: Resultsmentioning

confidence: 99%

“…So, we can deliberate to add the first-order quantum corrections for classical cross second virial coefficients. The first-order quantum correction terms B r (1) , B a, I (1) , and B a, μ (1) are supplemented according to the equations proposed by Wang, as presented in Table S4 and Figure . We ascertained that, at low temperatures, all cross second virial coefficients B 2 ( T ) corrected are closer to the experimental values and made a certain contribution.…”

Section: Resultsmentioning

confidence: 99%

“…The first-order quantum correction terms B r (1) , B a, I (1) , and B a, μ (1) are calculated using Wang’s equations that have been analyzed from the Pack expansion . We have used these terms to calculate the cross second virial coefficients for several mixtures in published works. − …”

Section: Methodsmentioning

confidence: 99%

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Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N₂-NO

Tất

Tran

2020

ACS Omega

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Ab initio intermolecular potential energy surfaces (PES) of N2-NO have been constructed at the level of theory CCSD(T) with the augmented correlation-consistent basis sets aug-cc-pVmZ (with m = 2, 3, 4). The nitrogen in the closed-shell electronic configuration X1Σ+ and nitric oxide in the open-shell electronic configuration A2Σ+ were employed to calculate ab initio intermolecular interaction energies. The two new ab initio 5-site intermolecular pair potentials at the theoretical level CCSD(T)/aug-cc-pVmZ (with m = 4, 24) were developed appropriately and are suitable for N2-NO dimer by using the nonlinear least-squares fitting method combining MIO and Levenberg–Marquardt algorithms. The correlation quality of these two potentials was found to be very good with R 2 values in the range of 0.98372 to 0.99775. The cross second virial coefficients B 12(T) of the N2-NO dimer were calculated in the temperature range of 100 to 470 K using the two ab initio 5-site potentials. The discrepancies between the calculated results and the experimental data can be acceptable.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N₂-NO

Tất

Tran

2020

ACS Omega

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“…The H 2 molecules were considered rigid, with Lennard-Jones (LJ) parameters taken from the Wang potential. [28] Atomic point charges on the hydrogen atoms and the H 2 center of mass were assigned to reproduce the gas-phase quadrupole moment of H 2 . The LJ parameters and point charges of the H 2 guest molecules are given in Table S1 of the Supporting Information.…”

Section: Methodsmentioning

confidence: 99%

Hydrogen Adsorption and Diffusion in p‐tert‐Butylcalix[4]arene: An Experimental and Molecular Simulation Study

Alavi

Woo

Sirjoosingh

et al. 2010

Chemistry A European J

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To provide improved understanding of guest-host interactions in clathrate hydrates, we present some correlations between guest chemical structures and observations on the corresponding hydrate properties. From these correlations it is clear that directional interactions such as hydrogen bonding between guest and host are likely, although these have been ignored to greater or lesser degrees because there has been no direct structural evidence for such interactions. For the first time, single-crystal X-ray crystallography has been used to detect guest-host hydrogen bonding in structure II (sII) and structure H (sH) clathrate hydrates. The clathrates studied are the tert-butylamine (tBA) sII clathrate with H(2)S/Xe help gases and the pinacolone + H(2)S binary sH clathrate. X-ray structural analysis shows that the tBA nitrogen atom lies at a distance of 2.64 A from the closest clathrate hydrate water oxygen atom, whereas the pinacolone oxygen atom is determined to lie at a distance of 2.96 A from the closest water oxygen atom. These distances are compatible with guest-water hydrogen bonding. Results of molecular dynamics simulations on these systems are consistent with the X-ray crystallographic observations. The tBA guest shows long-lived guest-host hydrogen bonding with the nitrogen atom tethered to a water HO group that rotates towards the cage center to face the guest nitrogen atom. Pinacolone forms thermally activated guest-host hydrogen bonds with the lattice water molecules; these have been studied for temperatures in the range of 100-250 K. Guest-host hydrogen bonding leads to the formation of Bjerrum L-defects in the clathrate water lattice between two adjacent water molecules, and these are implicated in the stabilities of the hydrate lattices, the water dynamics, and the dielectric properties. The reported stable hydrogen-bonded guest-host structures also tend to blur the longstanding distinction between true clathrates and semiclathrates.

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“…Their parameters depend on the chemical nature of the atoms and can be obtained from experimental data, ab initio calculations, or from the literature . As mentioned above, many classical molecular models of H 2 exist, − but they are based on different numbers of sites, different potential equations, and different parameters. Some of them are difficult to transfer to the typical force-fields implemented in most MD codes, and as such, the focus here is rather on those based on the simple Lennard-Jones (LJ) 12-6 form for van der Waals interactions.…”

Section: Introductionmentioning

confidence: 99%

Comparison of Eight Classical Lennard-Jones-Based H₂ Molecular Models in the Gas Phase at Temperatures and Pressures Relevant to Hydrogen On-Board Storage Tanks

et al. 2023

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This work compares eight classical H2 molecular models in the gas phase taken from the existing literature. All models are based on Lennard-Jones (LJ) 12-6 terms for the van der Waals interactions and hence easier to transfer to multiphase molecular simulations than more sophisticated potentials. The H2 potentials tested include one-site, two-site, three-site, and five-site models, with the sites being either the H atoms, the center-of-mass of the H2 molecule, or massless sites. For the multisite models, high-frequency H–H stretching modes can lead to poor equipartition of the kinetic energy, and the timestep for molecular dynamics (MD) simulations should be reduced to maintain a stable numerical integration of the equations of motion. As such, only those models with rigid bonds are considered. In the present case, 600 MD simulations of H2 gas were carried out over a large range of temperatures (−50 to +90 °C) and at densities corresponding to a pressure range of 50 to 2000 bar, which include the operating conditions of on-board storage tanks in hydrogen-fueled vehicles. Most of the models under study were found to reproduce reasonably well the experimental pVT phase diagram as well as the solubility. Discrepancies only became significant at the highest densities tested, and these could be used to rank the different models. All model diffusion coefficients were essentially indistinguishable from experimental results, and as such, kinetically dominated dynamic properties could not be used as a criterion for the choice of model. Among the eight models tested, two of them, i.e., the two-site model of Yang and Zhong and the one-site model derived from Buch performed very well over the range of conditions tested. They represent a good compromise between realism, simplicity, and computational efficiency.

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Atomic-potential parameters for H2 and D2: quantum corrections in the calculation of second-virial coefficients

Cited by 28 publications

References 16 publications

Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N₂-NO

Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N₂-NO

Hydrogen Adsorption and Diffusion in p‐tert‐Butylcalix[4]arene: An Experimental and Molecular Simulation Study

Comparison of Eight Classical Lennard-Jones-Based H₂ Molecular Models in the Gas Phase at Temperatures and Pressures Relevant to Hydrogen On-Board Storage Tanks

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Atomic-potential parameters for H2 and D2: quantum corrections in the calculation of second-virial coefficients

Cited by 28 publications

References 16 publications

Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N2-NO

Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N2-NO

Hydrogen Adsorption and Diffusion in p‐tert‐Butylcalix[4]arene: An Experimental and Molecular Simulation Study

Comparison of Eight Classical Lennard-Jones-Based H2 Molecular Models in the Gas Phase at Temperatures and Pressures Relevant to Hydrogen On-Board Storage Tanks

Contact Info

Product

Resources

About

Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N₂-NO

Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N₂-NO

Comparison of Eight Classical Lennard-Jones-Based H₂ Molecular Models in the Gas Phase at Temperatures and Pressures Relevant to Hydrogen On-Board Storage Tanks