Vapor–liquid phase equilibrium diagram for uranium hexafluoride (UF6) using simplified temperature dependent intermolecular potential parameters (TDIP)

Al-Matar, Ali; Binous, Housam

doi:10.1007/s10967-016-4814-5

Cited by 5 publications

(3 citation statements)

References 40 publications

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“…Finally, the use of about one-third of experimental liquid-phase observables corresponding to P , T -points differing from ambient conditions does not seem to represent a major source of inaccuracy in the present force-field calibration. Should it become an issue for other compound families, one could envision the development of temperature-dependent force-field parameters. − …”

Section: Discussionmentioning

confidence: 99%

Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

Oliveira

Andrey

Rieder

et al. 2020

J. Chem. Theory Comput.

100

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Direct optimization against experimental condensedphase properties concerning small organic molecules still represents the most reliable way to calibrate the empirical parameters of a force field. However, compared to a corresponding calibration against quantum-mechanical (QM) calculations concerning isolated molecules, this approach is typically very tedious and time-consuming. The present article describes an integrated scheme for the automated refinement of force-field parameters against experimental condensedphase data, considering entire classes of organic molecules constructed using a fragment library via combinatorial isomer enumeration. The main steps of the scheme, referred to as CombiFF, are as follows: (i) definition of a molecule family; (ii) combinatorial enumeration of all isomers; (iii) query for experimental data; (iv) automatic construction of the molecular topologies by fragment assembly; and (v) iterative refinement of the force-field parameters considering the entire family. As a first application, CombiFF is used here to design a GROMOS-compatible united-atom force field for the saturated acyclic haloalkane family. This force field relies on an electronegativity-equalization scheme for the atomic partial charges and involves no specific terms for σ-holes and halogen bonding. A total of 749 experimental liquid densities ρ liq and vaporization enthalpies ΔH vap concerning 486 haloalkanes are considered for calibration and validation. The resulting root-mean-square deviations from experiment are 49.8 (27.6) kg•m −3 for ρ liq and 2.7 (1.8) kJ•mol −1 for ΔH vap for the calibration (validation) set. The values are lower for the validation set which contains larger molecules (stronger influence of purely aliphatic interactions). The trends in the optimized parameters along the halogen series and across the compound family are in line with chemical intuition based on considerations related to size, polarizability, softness, electronegativity, induction, and hyperconjugation. This observation is particularly remarkable considering that the force-field calibration did not involve any QM calculation. Once the time-consuming task of target-data selection/curation has been performed, the optimization of a force field only takes a few days. As a result, CombiFF enables an easy assessment of the consequences of functional-form decisions on the accuracy of a force field at an optimal level of parametrization.

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Section: Discussionmentioning

confidence: 99%

Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

Oliveira

Andrey

Rieder

et al. 2020

J. Chem. Theory Comput.

100

View full text Add to dashboard Cite

show abstract

“…There are few articles in this field. This is probably due to experimental problems in preparing and working with samples of pure materials, which are very corrosive due to the presence of moisture and fluorination of many materials [2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

“…This is especially true of the vapor-liquid properties. The problem is for an almost super-critical region in which experimental data are practically non-existent [2][3]. As a result, there is a need for the ability to model the phase behavior and thermophysical properties of UF6.…”

Section: Introductionmentioning

confidence: 99%

Modeling of Some Thermodynamic Properties of UF6 at Low Pressure Using Correlation Function

Najafi

2021

NEP

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The properties of uranium hexafluoride (UF6) are very important to the nuclear industry as a precursor for its enrichment. Therefore, it is significant to obtain the most accurate properties for this strategic compound. In this paper, some thermophysical properties of uranium hexafluoride (UF6) at low pressure and below the critical temperature are predicted. Also, by using its correlation function to the second virial coefficient and virial equation of state (VEOS) it is being modeled. The studied properties consisted of Joule-Thomson coefficient, enthalpy, deviation function, fugacity coefficient, thermal expansion, and isothermal compressibility. So far, several researchers have studied virial coefficients of UF6, and some of them have presented its correlation function of the second virial coefficient. In this paper, the studied correlation functions are the ones suggested by Dymond and Zarkova. The obtained results show that the correlation equations presented have a good ability to predict and model the thermophysical properties of uranium hexafluoride. Moreover, its deviation from the ideal state especially in the temperature range from 360 K up to critical temperature is satisfactory.

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Cocrystals of polynitrogen compounds as a basis for promising energetic materials: crystal structure prediction methods, their experimental verification, and evaluation of cocrystal properties

Baraboshkin,

Zelenov,

Khakimov

et al. 2024

Russ Chem Bull

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Vapor–liquid phase equilibrium diagram for uranium hexafluoride (UF6) using simplified temperature dependent intermolecular potential parameters (TDIP)

Cited by 5 publications

References 40 publications

Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

Modeling of Some Thermodynamic Properties of UF6 at Low Pressure Using Correlation Function

Cocrystals of polynitrogen compounds as a basis for promising energetic materials: crystal structure prediction methods, their experimental verification, and evaluation of cocrystal properties

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