Xu, Jing; Kjelstrup, Signe; Bedeaux, Dick; Simon, Jean-Marc The heat of transfer in a chemical reaction at equilibrium. (English) Zbl 1131.82310 J. Non-Equilibrium Thermodyn. 32, No. 3, 341-349 (2007). Summary: We study a reacting mixture \((2\text{F}\leftrightarrow \text{F}_2)\) in a temperature gradient. We had previously used boundary-driven non-equilibrium molecular dynamics (NEMD) simulations to study this system, and found that the reaction was close to local chemical equilibrium in temperature gradients up to 1012 K/m. Using the condition of local chemical equilibrium, we show that the heat of transfer of the reacting mixture is equal to minus the enthalpy of the reaction. The fact that the sign of the heat of transfer is determined by the type of reaction adds insight to the discussion of the origin of the sign. MSC: 82C35 Irreversible thermodynamics, including Onsager-Machlup theory 80A32 Chemically reacting flows Keywords:Soret effect; non-equilibrium molecular dynamics; chemical equilibrium PDFBibTeX XMLCite \textit{J. Xu} et al., J. Non-Equilibrium Thermodyn. 32, No. 3, 341--349 (2007; Zbl 1131.82310) Full Text: DOI References: [1] DOI: 10.1103/PhysRev.55.1083 · Zbl 0022.03403 [2] DOI: 10.1209/epl/i2004-10136-3 [3] DOI: 10.1039/b516704c [4] DOI: 10.1063/1.454665 [5] DOI: 10.1080/00268979300103101 This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. In some cases that data have been complemented/enhanced by data from zbMATH Open. This attempts to reflect the references listed in the original paper as accurately as possible without claiming completeness or a perfect matching.