Improving the accuracy of computing chemical potentials in CFCMC simulations

Rahbari, Ahmadreza; Hens, Remco; Dubbeldam, David; Vlugt, Thijs J. H.

doi:10.1080/00268976.2019.1631497

Cited by 16 publications

(33 citation statements)

References 87 publications

(160 reference statements)

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“…This is due to the fact the efficiency of molecule insertions/deletions is considerably increased using the CFCMC method. It is important to note that for sufficiently large systems, most ensemble averages are independent of the presence of fractional molecules [126].…”

Section: Other Recent Applications Of the Cfcmc Methodsmentioning

confidence: 99%

“…A weight function (biasing) is used to ensure a flat probability distribution of λ. This improves sampling of the chemical potential [52,59,60,123,126]. Usually, a suitable estimation of the weight function is obtained using the Wang-Landau algorithm [137,138].…”

Section: Continuous Fractional Component Monte Carlo In the Gibbs Ensmentioning

confidence: 99%

“…Rahbari et al [126] An alternative scheme to directly sample the states λ = 1 and λ = 0 leading to an increased accuracy of computed chemical potentials SPC/E water and TraPPE methanol, LJ systems 2020 Rahbari et al [127] Multiple free energy calculations and computation of partial molar properties by combining the CFCMC method and umbrella sampling [128] Aqueous methanol mixtures and LJ systems calculate the excess chemical potential [76] since the value of s i may exceed the interval (s 1 , s k ) [76]. This method can be implemented in multiple simulations [55], or in a single simulation in the NVT ensemble (semi-grand-canonical ensemble) [76].…”

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confidence: 99%

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Recent advances in the continuous fractional component Monte Carlo methodology

Rahbari

Hens

Ramdin

et al. 2020

Molecular Simulation

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In this paper, we review recent advances in the Continuous Fractional Component Monte Carlo (CFCMC) methodology and present a historic overview of the most important developments that have led to this method. The CFCMC method has gained attention for Monte Carlo simulations of adsorption at high loading, and phase and reaction equilibria of dense systems. It has recently been extended to reactive systems. The main features of the CFCMC method are: (1) Increased molecule exchange efficiency between different phases in single and multicomponent (reactive) systems, which improves the efficiency and accuracy of phase equilibria simulations at high densities; (2) Direct calculation of the chemical potential from a single simulation; (3) Direct calculation of partial molar properties from a single simulation. The developed simulation techniques are incorporated in the open-source molecular simulation software Brick-CFCMC.

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Section: Other Recent Applications Of the Cfcmc Methodsmentioning

confidence: 99%

Section: Continuous Fractional Component Monte Carlo In the Gibbs Ensmentioning

confidence: 99%

mentioning

confidence: 99%

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Recent advances in the continuous fractional component Monte Carlo methodology

Rahbari

Hens

Ramdin

et al. 2020

Molecular Simulation

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“…Applying a weight function results in a simulation where all different λ states are visited with the same probability. This improves the accuracy of the computed chemical potentials . The probabilities p (λ = 1) and p (λ = 0) are directly sampled using the scheme in ref without using interpolation or extrapolation.…”

Section: Simulation Detailsmentioning

confidence: 99%

Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen

Rahbari

Garcia-Navarro²,

Ramdin

et al. 2021

J. Chem. Eng. Data

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Force field-based molecular simulations were used to calculate thermal expansivities, heat capacities, and Joule− Thomson coefficients of binary (standard) hydrogen−water mixtures for temperatures between 366.15 and 423.15 K and pressures between 50 and 1000 bar. The mole fraction of water in saturated hydrogen−water mixtures in the gas phase ranges from 0.004 to 0.138. The same properties were calculated for pure hydrogen at 323.15 K and pressures between 100 and 1000 bar. Simulations were performed using the TIP3P and a modified TIP4P force field for water and the Marx, Vrabec, Cracknell, Buch, and Hirschfelder force fields for hydrogen. The vapor−liquid equilibria of hydrogen−water mixtures were calculated along the melting line of ice Ih, corresponding to temperatures between 264.21 and 272.4 K, using the TIP3P force field for water and the Marx force field for hydrogen. In this temperature range, the solubilities and the chemical potentials of hydrogen and water were obtained. Based on the computed solubility data of hydrogen in water, the freezing-point depression of water was computed ranging from 264.21 to 272.4 K. The modified TIP4P and Marx force fields were used to improve the solubility calculations of hydrogen− water mixtures reported in our previous study et al. J. Chem. Eng. Data 2019, 64, 4103−4115] for temperatures between 323 and 423 K and pressures ranging from 100 to 1000 bar. The chemical potentials of ice Ih were calculated as a function of pressure between 100 and 1000 bar, along the melting line for temperatures between 264.21 and 272.4 K, using the IAPWS equation of state for ice Ih. We show that at low pressures, the presence of water has a large effect on the thermodynamic properties of compressed hydrogen. Our conclusions may have consequences for the energetics of a hydrogen refueling station using electrochemical hydrogen compressors.

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“… 15 , 16 Brick-CFCMC can already calculate μ ex using the probability distribution of the scaling factor p (λ) of fractional molecules. 1 , 8 This method requires the probabilities p (λ = 0) and p (λ = 1). A weight function is required to ensure a flat probability distribution of λ.…”

Section: Introductionmentioning

confidence: 99%

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

Polat

Salehi

Hens

et al. 2021

J. Chem. Inf. Model.

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We present several new major features added to the Monte Carlo (MC) simulation code Brick-CFCMC for phase- and reaction equilibria calculations ( ). The first one is thermodynamic integration for the computation of excess chemical potentials (μ ex ). For this purpose, we implemented the computation of the ensemble average of the derivative of the potential energy with respect to the scaling factor for intermolecular interactions ( ). Efficient bookkeeping is implemented so that the quantity is updated after every MC trial move with negligible computational cost. We demonstrate the accuracy and reliability of the calculation of μ ex for sodium chloride in water. Second, we implemented hybrid MC/MD translation and rotation trial moves to increase the efficiency of sampling of the configuration space. In these trial moves, short Molecular Dynamics (MD) trajectories are performed to collectively displace or rotate all molecules in the system. These trajectories are accepted or rejected based on the total energy drift. The efficiency of these trial moves can be tuned by changing the time step and the trajectory length. The new trial moves are demonstrated using MC simulations of a viscous fluid (deep eutectic solvent).

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Improving the accuracy of computing chemical potentials in CFCMC simulations

Cited by 16 publications

References 87 publications

Recent advances in the continuous fractional component Monte Carlo methodology

Recent advances in the continuous fractional component Monte Carlo methodology

Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

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