Excess and Unlike Interaction Second Virial Coefficients and Excess Enthalpy of Mixing of (Carbon Monoxide + Pentane)

McElroy, P.J.; Buchanan, Shepard C.

doi:10.1021/je00018a021

Cited by 6 publications

(4 citation statements)

References 4 publications

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“…In Figure 7 calculated second virial coefficients are compared with experimental data. 45,46 The calculated values show a good agreement with more recent measurement performed by McElroy and Buchanan 46 but deviates from the older one that has been claimed to be more accurate. 45 The quantum corrections of B(T) are not calculated here, but it is expected that inclusion of these small and positive definite corrections will improve the agreement with ref 46 especially at low temperatures.…”

Section: Bðtþsupporting

confidence: 62%

Intermolecular Potential Energy Surface of the N₂−CO Dimer: Ab Initio Investigation and Analytical Representation

Karimi‐Jafari¹,

Farjamnia

2011

J. Phys. Chem. A

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In this work, for the first time, an analytical four-dimensional representation for the intermolecular potential of the N(2)-CO dimer is constructed from ab initio calculations. The most stable structure of dimer is found to be a distorted T-shape conformation with CO forming the top and N(2) the leg of T. Important structures of the dimer are characterized, and surprisingly, it is found that in contrast with general assumptions, the potential energy surface of the N(2)-CO dimer has a single symmetry unique minimum. The energy profile of a minimum energy path that connects two T-shaped saddle points to the minimum structure is derived. Important structures are characterized along this path to represent the concerted internal rotation of monomers within the complex. The second virial coefficient is calculated from the fitted PES, and reasonable agreement is found with recent experimental results.

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Section: Bðtþsupporting

confidence: 62%

Intermolecular Potential Energy Surface of the N₂−CO Dimer: Ab Initio Investigation and Analytical Representation

Karimi‐Jafari¹,

Farjamnia

2011

J. Phys. Chem. A

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“…In [18], it was shown that the original PES provided good results for the calculation of the second virial coefficient, B(T), values, including first quantum correction B ql (T) to the classical estimate B cl (T) [50] (B(T) = B q1 (T) + B c1 (T)). The same calculation carried out on the modified PES leads to similarly good results with some slight improvement in the comparison with the experimental measurements [51,52] for temperatures below 305 K (Table 3). Note that the Boyle temperature, T B (B(T B ) = 0), which depends on the critical balance of attraction and repulsion, is predicted to be around 330 K and is consistent with experimental determinations (320 < T B < 340 K).…”

Section: Refinement Of the Pes Over Experimental And Ab Initio Datasupporting

confidence: 53%

Vibrational Energy Transfer in CO+N2 Collisions: A Database for V–V and V–T/R Quantum-Classical Rate Coefficients

et al. 2021

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Knowledge of energy exchange rate constants in inelastic collisions is critically required for accurate characterization and simulation of several processes in gaseous environments, including planetary atmospheres, plasma, combustion, etc. Determination of these rate constants requires accurate potential energy surfaces (PESs) that describe in detail the full interaction region space and the use of collision dynamics methods capable of including the most relevant quantum effects. In this work, we produce an extensive collection of vibration-to-vibration (V–V) and vibration-to-translation/rotation (V–T/R) energy transfer rate coefficients for collisions between CO and N2 molecules using a mixed quantum-classical method and a recently introduced (A. Lombardi, F. Pirani, M. Bartolomei, C. Coletti, and A. Laganà, Frontiers in chemistry, 7, 309 (2019)) analytical PES, critically revised to improve its performance against ab initio and experimental data of different sources. The present database gives a good agreement with available experimental values of V–V rate coefficients and covers an unprecedented number of transitions and a wide range of temperatures. Furthermore, this is the first database of V–T/R rate coefficients for the title collisions. These processes are shown to often be the most probable ones at high temperatures and/or for highly excited molecules, such conditions being relevant in the modeling of hypersonic flows, plasma, and aerospace applications.

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“…As anticipated above, to validate and optimize the rigid rotor PES, second virial coefficient ( B ( T )) values, including first quantum correction B q 1 ( T ) to the classical estimate B cl ( T ) (Pack, 1978) ( B ( T ) = B cl ( T )+ B q 1 ( T )), were also computed. The calculations evidence that quantum corrections are smaller than 1% even for temperature values as low as 200 K. A comparison of calculated B ( T ) values with experimental measurements (Jaeschke et al, 1988; McElroy and Buchanan, 1995) over the temperature range 273 < T < 350 K is given in Figure 3.…”

Section: The Potential Energy Surfacementioning

confidence: 75%

“…Second virial coefficients for the CO-N 2 system: solid circles and open squares refer to experimental data from Jaeschke et al (1988) and McElroy and Buchanan (1995), respectively; calculations obtained from the empirical PES are shown as solid and dashed black lines and correspond to the optimized and predicted potentials, respectively (see Table 2). …”

Section: The Potential Energy Surfacementioning

confidence: 99%

Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N2 Inelastic Processes Within an Open Molecular Science Cloud Perspective

et al. 2019

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A full dimensional Potential Energy Surface (PES) of the CO + N 2 system has been generated by extending an approach already reported in the literature and applied to N 2 -N 2 (Cappelletti et al., 2008 ), CO 2 -CO 2 (Bartolomei et al., 2012 ), and CO 2 -N 2 (Lombardi et al., 2016b ) systems. The generation procedure leverages at the same time experimental measurements and high-level ab initio electronic structure calculations. The procedure adopts an analytic formulation of the PES accounting for the dependence of the electrostatic and non-electrostatic components of the intermolecular interaction on the deformation of the monomers. In particular, the CO and N 2 molecular multipole moments and electronic polarizabilities, the basic physical properties controlling the behavior at intermediate and long-range distances of the interaction components, were made to depend on relevant internal coordinates. The formulated PES exhibits substantial advantages when used for structural and dynamical calculations. This makes it also well suited for reuse in Open Molecular Science Cloud services.

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Excess and Unlike Interaction Second Virial Coefficients and Excess Enthalpy of Mixing of (Carbon Monoxide + Pentane)

Cited by 6 publications

References 4 publications

Intermolecular Potential Energy Surface of the N₂−CO Dimer: Ab Initio Investigation and Analytical Representation

Intermolecular Potential Energy Surface of the N₂−CO Dimer: Ab Initio Investigation and Analytical Representation

Vibrational Energy Transfer in CO+N2 Collisions: A Database for V–V and V–T/R Quantum-Classical Rate Coefficients

Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N2 Inelastic Processes Within an Open Molecular Science Cloud Perspective

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Excess and Unlike Interaction Second Virial Coefficients and Excess Enthalpy of Mixing of (Carbon Monoxide + Pentane)

Cited by 6 publications

References 4 publications

Intermolecular Potential Energy Surface of the N2−CO Dimer: Ab Initio Investigation and Analytical Representation

Intermolecular Potential Energy Surface of the N2−CO Dimer: Ab Initio Investigation and Analytical Representation

Vibrational Energy Transfer in CO+N2 Collisions: A Database for V–V and V–T/R Quantum-Classical Rate Coefficients

Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N2 Inelastic Processes Within an Open Molecular Science Cloud Perspective

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Intermolecular Potential Energy Surface of the N₂−CO Dimer: Ab Initio Investigation and Analytical Representation

Intermolecular Potential Energy Surface of the N₂−CO Dimer: Ab Initio Investigation and Analytical Representation