Critical temperatures and pressures of C40, C44, and C60 normal alkanes measured by the pulse-heating technique

Nikitin, Eugene D.; Popov, Alexander P.

doi:10.1016/j.fluid.2014.07.017

Cited by 39 publications

(37 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…However, the replicate simulation technique cannot be used to independently calculate the uncertainties of r L , T c , and r c because they are correlated. In other words, any deviation in r L leads to a deviation in T c and r c because T c and r c are regressed to r r and r s that depend upon r L (see Equations (2) and (3)). To account for this interdependence the law of rectilinear diameters and the density scaling law may be combined to obtain…”

Section: Estimating Uncertainty In P Cmentioning

confidence: 99%

An improved approach for predicting the critical constants of large molecules with Gibbs Ensemble Monte Carlo simulation

Messerly

Knotts

Rowley

et al. 2016

Fluid Phase Equilibria

View full text Add to dashboard Cite

Section: Estimating Uncertainty In P Cmentioning

confidence: 99%

An improved approach for predicting the critical constants of large molecules with Gibbs Ensemble Monte Carlo simulation

Messerly

Knotts

Rowley

et al. 2016

Fluid Phase Equilibria

View full text Add to dashboard Cite

“…Figure 7 presents the trends for the critical constants T c , ρ c , P c , and Z c with respect to carbon number. We compare multiple sources of experimental data, 7-9 several prediction models, 7,8,[10][11][12][13][14][15] and the Mess-UP simulation results. The uncertainties are reported at the 95% confidence level.…”

Section: Ethane and N-octanementioning

confidence: 99%

“…The Nikitin uncertainties are those reported by the authors. 8,9 In Figure 7, the Mess-UP results represent the average value of 100 MCS parameter sets. The Mess-UP uncertainties represent only the largest overall uncertainty obtained either with the Type A, A B , and B analysis methods (which is generally that from the Type B analysis).…”

Section: Ethane and N-octanementioning

confidence: 99%

“…In fact, the existing experimental data demonstrate conflicting trends for T c and P c for n-alkanes larger than C 18 . [7][8][9] Furthermore, experimental data for ρ c (and hence Z c ) do not exist for n-alkanes larger than C 18 . In addition, several studies have reported prediction models to extrapolate and/or smooth the existing experimental data.…”

Section: Introductionmentioning

confidence: 99%

“…Unfortunately, these prediction models tend to disagree strongly with increasing chain-length. 7,8,[10][11][12][13][14][15] Molecular simulation presents a possible alternative to the expensive experimental methods and conflicting prediction models.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters forn-alkanes

Messerly

Knotts

Wilding

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

Molecular simulation has the ability to predict various physical properties that are difficult to obtain experimentally. For example, we implement molecular simulation to predict the critical constants (i.e., critical temperature, critical density, critical pressure, and critical compressibility factor) for large n-alkanes that thermally decompose experimentally (as large as C 48 ). Historically, molecular simulation has been viewed as a tool that is limited to providing qualitative insight. One key reason for this perceived weakness in molecular simulation is the difficulty to quantify the uncertainty in the results. This is because molecular simulations have many sources of uncertainty that propagate and are difficult to quantify. We investigate one of the most important sources of uncertainty, namely, the intermolecular force field parameters. Specifically, we quantify the uncertainty in the Lennard-Jones (LJ) 12-6 parameters for the CH 4 , CH 3 , and CH 2 united-atom interaction sites. We then demonstrate how the uncertainties in the parameters lead to uncertainties in the saturated liquid density and critical constant values obtained from Gibbs Ensemble Monte Carlo simulation. Our results suggest that the uncertainties attributed to the LJ 12-6 parameters are small enough that quantitatively useful estimates of the saturated liquid density and the critical constants can be obtained from molecular simulation. Published by AIP Publishing. [http://dx

show abstract

Estimation of the critical properties of compounds using volume‐based thermodynamics

Hekayati

Raeissi

2020

AIChE Journal

View full text Add to dashboard Cite

The importance, yet scarcity of the critical constants of thermally unstable fluids warrants the development of reliable methods for the estimation of these essential thermodynamic properties. A thorough investigation undertaken in this study on 1,589 compounds belonging to 83 chemical classes, indicated that the ratio of critical temperature to critical pressure Tc Pc of both low and high molecular weight compounds could be well expressed in terms of their volumetric properties. In addition, two new methodologies are presented for estimating V c , as well as an indirect approach for prediction of T c from surface tension data, altogether allowing the calculation of Z c. Moreover, comparative studies are made with five group contribution methods. It is also demonstrated that by employing the Peng-Robinson EOS, and without prior knowledge of the critical properties, it is possible to calculate various thermophysical properties including P sat. , T b , ρ sat: liq: , ΔH vap. , C p , and even the T c and P c themselves.

show abstract

Critical temperatures and pressures of C40, C44, and C60 normal alkanes measured by the pulse-heating technique

Cited by 39 publications

References 23 publications

An improved approach for predicting the critical constants of large molecules with Gibbs Ensemble Monte Carlo simulation

An improved approach for predicting the critical constants of large molecules with Gibbs Ensemble Monte Carlo simulation

Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters forn-alkanes

Estimation of the critical properties of compounds using volume‐based thermodynamics

Contact Info

Product

Resources

About