Fluctuating hydrodynamics approach to chemical reactions

Pagonabarraga, Ignacio; Pérez‐Madrid, A.; Rubı́, J. M.

doi:10.1016/s0378-4371(96)00377-9

Cited by 76 publications

(93 citation statements)

References 8 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…͑13d͒ itself. In this respect we mention that, although this criticism may be valid, recent developments 17,18 have shown that by introducing an internal mesoscopic variable to describe the advancement of a chemical reaction, a linear phenomenological law similar to Eq. ͑13d͒ can be formulated in terms of that mesoscopic variable, thereby extending the validity of linear nonequilibrium thermodynamics ͑and its associated theory of fluctuating hydrodynamics, to be developed later in Sec.…”

Section: B Phenomenological Relationshipsmentioning

confidence: 99%

Concentration fluctuations in nonisothermal reaction-diffusion systems

Zárate

Sengers

Bedeaux

et al. 2007

The Journal of Chemical Physics

View full text Add to dashboard Cite

In this paper a simple reaction-diffusion system, namely a binary fluid mixture with an association-dissociation reaction between the two components, is considered. Fluctuations at hydrodynamic spatiotemporal scales when a temperature gradient is present in this chemically reacting system are studied. First, fluctuating hydrodynamics when the system is in global equilibrium ͑isothermal͒ is reviewed. Comparing the two cases, an enhancement of the intensity of concentration fluctuations in the presence of a temperature gradient is predicted. The nonequilibrium concentration fluctuations are spatially long ranged, with an intensity depending on the wave number q. The intensity exhibits a crossover from a ϰq −4 to a ϰq −2 behavior depending on whether the corresponding wavelength is smaller or larger than the penetration depth of the reacting mixture. This opens a possibility to distinguish between diffusion-or activation-controlled regimes of the reaction by measuring these fluctuations. In addition, the possible observation of these fluctuations in nonequilibrium molecular dynamics simulations is considered.

show abstract

Section: B Phenomenological Relationshipsmentioning

confidence: 99%

Concentration fluctuations in nonisothermal reaction-diffusion systems

Zárate

Sengers

Bedeaux

et al. 2007

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…For activated processes, nonequilibrium thermodynamics describes the process only in terms of the initial and final positions, obtaining a linear behavior of the current in terms of the affinity which only agrees with the law of mass action for small values of the affinity [13]. If we consider the process at shorter time scales, instead of jumping from the initial to the final state, the system progressively transforms by passing through successive molecular configurations.…”

Section: From Diffusion To Activationmentioning

confidence: 95%

Coarse-graining and Thermodynamics in Far-from-equilibrium Systems

Rubı́¹,

Pérez‐Madrid²

2013

Acta Phys. Pol. B

Self Cite

View full text Add to dashboard Cite

Lying at the core of statistical physics is the need to reduce the number of degrees of freedom in a system. Coarse-graining is a frequently-used procedure to bridge molecular modeling with experiments. In equilibrium systems, this task can be readily performed; however in systems outside equilibrium, a possible lack of equilibration of the eliminated degrees of freedom may lead to incomplete or even misleading descriptions. Here, we present some examples showing how an improper coarse-graining procedure may result in linear approaches to nonlinear processes, miscalculations of activation rates and violations of the fluctuation-dissipation theorem.

show abstract

“…Fluctuations in the population densities at both wells can be analyzed by means of fluctuating hydrodynamics [32]. A coarse-graining of the description in terms of the initial and final states only may lead to violation of the fluctuation-dissipation theorem [35].…”

Section: Activated Process In Small-scale Systemsmentioning

confidence: 99%

Mesoscopic Thermodynamics for the Dynamics of Small-Scale Systems

Rubı́

2015

Entropy

View full text Add to dashboard Cite

Abstract:We analyze the mesoscopic dynamics of small-scale systems from the perspective of mesoscopic non-equilibrium thermodynamics. The theory obtains the Fokker-Planck equation as a diffusion equation for the probability density of the mesoscopic variables and the nonlinear relationships between activation rates and affinities proper of activated processes. The situations that can be studied with this formalism include, among others, barrier crossing dynamics and non-linear transport in a great variety of systems. We, in particular, consider the cases of single-molecule stretching and activated processes in small systems.

show abstract

Fluctuating hydrodynamics approach to chemical reactions

Cited by 76 publications

References 8 publications

Concentration fluctuations in nonisothermal reaction-diffusion systems

Concentration fluctuations in nonisothermal reaction-diffusion systems

Coarse-graining and Thermodynamics in Far-from-equilibrium Systems

Mesoscopic Thermodynamics for the Dynamics of Small-Scale Systems

Contact Info

Product

Resources

About