Comment on “Calculation of Solid–Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics”

Parambathu, Arjun Valiya; Santos, Thiago José Pinheiro dos; Chapman, Walter G.; Asthagiri, D.

doi:10.1021/acs.jpca.1c07474

Cited by 2 publications

(3 citation statements)

References 3 publications

(6 reference statements)

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“…However, it is often a challenge to create a rigorous unstressed solid–fluid or solid–vacuum system. For example, in Figure 1 of ref , there is still a difference between the results of “ very low pressure ” and our “solid–vacuum” results . On the other hand, Parambathu et al mention the “ unchangeable solid ”, which is only in concept and may not be a good approximation.…”

Section: Discussion About the Simulations In Figurecontrasting

confidence: 73%

“…In Figure 1 of ref , the solid–fluid results match our work, but the solid–vacuum results do not. The only supporting information for the results of Parambathu et al is the statement “ We equilibrate the starting configuration taking care ”.…”

Section: Discussion About the Simulations In Figuresupporting

confidence: 61%

“…We appreciate Parambathu et al.’s interest in our work . As stated in our paper, we derive working expressions for calculating solid–fluid interfacial free energy based on the free-energy perturbation method with consideration of solid deformation .…”

mentioning

confidence: 91%

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Reply to “Comment on ‘Calculation of Solid–Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics Simulations’”

Firoozabadi

2022

J. Phys. Chem. A

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Section: Discussion About the Simulations In Figurecontrasting

confidence: 73%

Section: Discussion About the Simulations In Figuresupporting

confidence: 61%

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Reply to “Comment on ‘Calculation of Solid–Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics Simulations’”

Firoozabadi

2022

J. Phys. Chem. A

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Surface free energy calculation of the solid–fluid interfaces from molecular simulation

Ghoufi

2024

AIP Advances

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In this work, I present a straightforward approach for computing surface free energy γF based on the assessment of surface internal energy (γU), avoiding the difficulty connected to the determination of the elastic contribution in the case of a solid surface. This methodology has thus been extended to the calculation of γF for the interface between the liquid–vapor phase of water, the solid–vapor interface of aluminum, the aluminum–water interface, rigid graphene–water solid–liquid interfaces, and the n-dodecane–water liquid–liquid interface.

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Comment on “Calculation of Solid–Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics”

Cited by 2 publications

References 3 publications

Reply to “Comment on ‘Calculation of Solid–Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics Simulations’”

Reply to “Comment on ‘Calculation of Solid–Fluid Interfacial Free Energy with Consideration of Solid Deformation by Molecular Dynamics Simulations’”

Surface free energy calculation of the solid–fluid interfaces from molecular simulation

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