Rotational relaxation and transport properties of oxygen by using the importance sampling method

Wang, Lichang; Billing, Gert Due

doi:10.1021/j100113a010

Cited by 7 publications

(7 citation statements)

References 4 publications

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“…The numerical aspects of the MD simulations are similar to the previous MD simulations (Billing & Wang 1992a, 1992bGe et al 1992;Wang & Billing 1993;Wang et al 1994aWang et al , 1994bWang & Clary 1996;Clary & Wang 1997;Wang & Billing 1997;Wang et al 1999;Wang et al 2000;McCoy et al 2001;Wang & McCoy 2003).…”

Section: Advanced MD Simulations: Meta-md Simulationssupporting

confidence: 66%

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

Wang¹,

Hudson²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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Section: Advanced MD Simulations: Meta-md Simulationssupporting

confidence: 66%

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

Wang¹,

Hudson²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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“…[51][52][53] The results of Ref. 53 are presented in Fig. 9 as double-dash-dotted and double-dot-dashed lines in the temperature range 300-600 K. Inelastic collisions are also responsible for line mixing and line broadening effects in Raman spectra.…”

Section: Bulk Viscositymentioning

confidence: 93%

“…The rotational relaxation number has also been determined by solving the classical rigid rotor dynamics from different PESs. [51][52][53] The results of Ref. 53 are presented in Fig.…”

Section: Bulk Viscositymentioning

confidence: 99%

Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo

2015

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“…45) provide a solid basis for the interpretation of relaxation phenomena in low-temperature O 2 in terms of elementary collisional processes, since some transport coefficients, such as the volume viscosity, rotational relaxation cross section, relaxation time, collision number and, in part, the thermal conductivity depend on the inelastic state-tostate cross sections or rates. [3][4][5][6][7][8][9][10][11] Although not in the scope of present work, earlier modeling of supersonic jets and related concepts 59 can be re-examined in the light of far more accurate data. In addition, the rates are a fundamental part of spectral line broadening, shifting, and mixing coefficients for remote sensing applications involving O 2 .…”

Section: Summary Future Prospects and Conclusionmentioning

confidence: 99%

“…[3][4][5][6] A central result of these developments is the mathematical theory of transport phenomena. 11 Spectral lineshape studies on pure O 2 spanning the thermal domain from 100 up to 1600 K have been reported for several spectral regions employing different approaches. is very limited at temperatures under 300 K. Molecular dynamics simulations of these quantities have been reported for the thermal range between 200 < T < 600 K, showing a modest agreement with the experiment.…”

Section: Introductionmentioning

confidence: 99%

Inelastic collisions in molecular oxygen at low temperature (4 ⩽ T ⩽ 34 K). Close-coupling calculations versus experiment

Pérez‐Ríos

Tejeda

Fernández

et al. 2011

The Journal of Chemical Physics

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Low-temperature inelastic collisions between hydrogen molecules and helium atomsRotranslational state-to-state rates and spectral representation of inelastic collisions in low-temperature molecular hydrogen Close-coupling calculations and experiment are combined in this work, which is aimed at establishing a set of state-to-state rate coefficients for elementary processes i j → m in O 2 :O 2 collisions at low temperature involving the rotational states i, j, , m of the vibrational ground state of 16 O 2 ( 3 − g ). First, a set of cross sections for inelastic collisions is calculated as a function of the collision energy at the converged close-coupled level via the MOLSCAT code, using a recent ab-initio potential energy surface for O 2 -O 2 [M. Bartolomei et al., J. Chem. Phys. 133, 124311 (2010)]. Then, the corresponding rates for the temperature range 4 ≤ T ≤ 34 K are derived from the cross sections. The link between theory and experiment is a Master Equation which accounts for the time evolution of rotational populations in a reference volume of gas in terms of the collision rates. This Master Equation provides a linear function of the rates for each rotational state and temperature. In the experiment, the evolution of rotational populations is measured by Raman spectroscopy in a tiny reference volume (≈ 2 × 10 −4 mm 3 ) of O 2 travelling along the axis of a supersonic jet at a velocity of ≈700 m/s. The accuracy of the calculated rates is assessed experimentally for 10 ≤ T ≤ 34 K by means of the Master Equation. The rates, jointly with their confidence interval estimated by Monte Carlo simulation, account to within the experimental uncertainty for the evolution of the populations of the N = 1, 3, 5, 7 rotational triads along the supersonic jet. Confidence intervals range from ≈6% for the dominant rates at 34 K, up to ≈17% at 10 K. These results provide an experimental validation of state-to-state rates for O 2 :O 2 inelastic collisions calculated in the close-coupling approach and, indirectly, of the anisotropy of the O 2 -O 2 intermolecular potential employed in the calculation for energies up to 300 cm −1 .

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Rotational relaxation and transport properties of oxygen by using the importance sampling method

Cited by 7 publications

References 4 publications

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

Oxygen transport properties estimation by classical trajectory–direct simulation Monte Carlo

Inelastic collisions in molecular oxygen at low temperature (4 ⩽ T ⩽ 34 K). Close-coupling calculations versus experiment

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