The elusive chemical potential

Baierlein, Ralph

doi:10.1119/1.1336839

Cited by 98 publications

(68 citation statements)

References 11 publications

(3 reference statements)

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“…Hence, studying VLE of pure components or mixtures of different components requires knowledge of free energies to satisfy the condition of chemical equilibrium [6,8,11,12]. Likewise, knowledge of the chemical potential plays an important role in understanding processes such as chemical reactions, diffusion, phase transitions, mass transfer and the direction in which these processes take place [13][14][15]. However, the calculation of free energies has turned out to be much more difficult [16,17] compared to other properties such as density or pressure.…”

Section: Introductionmentioning

confidence: 99%

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo

Rahbari

Poursaeidesfahani

Torres‐Knoop

et al. 2017

Molecular Simulation

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Section: Introductionmentioning

confidence: 99%

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo

Rahbari

Poursaeidesfahani

Torres‐Knoop

et al. 2017

Molecular Simulation

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“…Chemical potential is an important thermodynamic quantity that regulates many phenomena, such as phase transitions, reaction equilibria and electro-chemistry 1,2 . The ability to calculate it via a reliable and fast technique is therefore of great value.…”

Section: Introductionmentioning

confidence: 99%

Chemical potential calculations in dense liquids using metadynamics

Perego

Giberti

Parrinello

2016

Eur. Phys. J. Spec. Top.

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The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.

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“…The notion of the chemical potential was introduced by Gibbs in 1875-1878 [8,9] and goes far beyond the scope of chemistry, affecting virtually every process in nature [18][19][20]. The chemical potential has a strong connection with the second law of thermodynamics in that every process in nature evolves from a state of higher chemical potential towards a state of lower chemical potential.…”

Section: Chemical Equilibria Entropy Production Chemical Potentialmentioning

confidence: 99%

A Unification between Dynamical System Theory and Thermodynamics Involving an Energy, Mass, and Entropy State Space Formalism

Haddad

2013

Entropy

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In this paper, we combine the two universalisms of thermodynamics and dynamical systems theory to develop a dynamical system formalism for classical thermodynamics. Specifically, using a compartmental dynamical system energy flow model involving heat flow, work energy, and chemical reactions, we develop a state-space dynamical system model that captures the key aspects of thermodynamics, including its fundamental laws. In addition, we show that our thermodynamically consistent dynamical system model is globally semistable with system states converging to a state of temperature equipartition. Furthermore, in the presence of chemical reactions, we use the law of mass-action and the notion of chemical potential to show that the dynamic system states converge to a state of temperature equipartition and zero affinity corresponding to a state of chemical equilibrium.

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The elusive chemical potential

Cited by 98 publications

References 11 publications

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo

Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo

Chemical potential calculations in dense liquids using metadynamics

A Unification between Dynamical System Theory and Thermodynamics Involving an Energy, Mass, and Entropy State Space Formalism

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