Computer simulation methods for the calculation of solubility in supercritical extraction systems

Shing, Katherine S.; Chung, Suk Bum

doi:10.1021/j100290a077

Cited by 174 publications

(107 citation statements)

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“…In Eq. (A5), if the systems are far away from critical points, it is safe to assume that the correlation between insertion energy and volume is weak, 89,90 so …”

Section: Appendix A: Chemical Potential Of the Solutementioning

confidence: 99%

Computational methodology for solubility prediction: Application to the sparingly soluble solutes

Totton

Frenkel

2017

The Journal of Chemical Physics

102

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The solubility of a crystalline substance in the solution can be estimated from its absolute solid free energy and excess solvation free energy. Here, we present a numerical method, which enables convenient solubility estimation of general molecular crystals at arbitrary thermodynamic conditions where solid and solution can coexist. The methodology is based on standard alchemical free energy methods, such as thermodynamic integration and free energy perturbation, and consists of two parts: (1) systematic extension of the Einstein crystal method to calculate the absolute solid free energies of molecular crystals at arbitrary temperatures and pressures and (2) a flexible cavity method that can yield accurate estimates of the excess solvation free energies. As an illustration, via classical Molecular Dynamic simulations, we show that our approach can predict the solubility of OPLS-AA-based (Optimized Potentials for Liquid Simulations All Atomic) naphthalene in SPC (Simple Point Charge) water in good agreement with experimental data at various temperatures and pressures. Because the procedure is simple and general and only makes use of readily available open-source software, the methodology should provide a powerful tool for universal solubility prediction.

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“…In Eq. (A5), if the systems are far away from critical points, it is safe to assume that the correlation between insertion energy and volume is weak, 89,90 so …”

Section: Appendix A: Chemical Potential Of the Solutementioning

confidence: 99%

Computational methodology for solubility prediction: Application to the sparingly soluble solutes

Totton

Frenkel

2017

The Journal of Chemical Physics

102

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“…From this equation, the leading N-dependence in other thermodynamic quantities, such as F" and P" is easily derived. In particular, to derive the corresponding finite-size corrections to the excess Helmholtz free energy we use the thermodynamic relation RaFex 111)/(alIV)]N,T = (a pFeVap)N.T = G" (7) for a one-component system where G" = p", the finite-size correction to Fex, AFV is related to ApV in (6) AFV(p)= 1 dp (LP)…”

Section: Introductionmentioning

confidence: 99%

An explicit expression for finite-size corrections to the chemical potential

Smit¹,

Frenkel²

1989

J. Phys.: Condens. Matter

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Abstract. In this article an expression is derived for the finite-size corrections to the excess chemical potential in an N-particle system with periodic boundary conditions. The leading N-dependence of the chemical potential is predicted to be proportional to 1/N. We derive a simple expression relating the coefficient of this 1/N-term to the compressibility of the system.In order to test the present predictions, Monte Carlo simulations were performed in which the chemical potential of the hard-sphere fluid and of the Lennard-Jones fluid were calculated using the Widom particle insertion method. The results of these simulations are in excellent agreement with the predicted N-dependence.

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“…For more details, the reader is referred to Refs. [35,28]. Let us finally mention that the particle insertion and swapping techniques are not limited to the measurement of chemical potentials.…”

Section: Nmentioning

confidence: 99%

Advanced Monte Carlo Techniques

Aichinger¹,

Binder²

2013

A Workout in Computational Finance

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ABSTRACT. This Chapter starts with a description of Monte Carlo techniques to study many-body systems in the canonical (constant-NVT), isobaric-isothermal (constant-NPT) and grand-canonical (constant-pVT) ensembles. Subsequently, I give a unified description of two families of 'smart' Monte Carlo schemes, namely Swendsen-Wang-style cluster moves, and configurational-bias MC techniques for collective moves of pre-selected particles. Next, I briefly discuss free-energy calculations in the context of first-order phase transitions. I conclude with a discussion of recent advances in grand-canonical simulations of (hybrid) lattice models.

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Computer simulation methods for the calculation of solubility in supercritical extraction systems

Cited by 174 publications

References 0 publications

Computational methodology for solubility prediction: Application to the sparingly soluble solutes

Computational methodology for solubility prediction: Application to the sparingly soluble solutes

An explicit expression for finite-size corrections to the chemical potential

Advanced Monte Carlo Techniques

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