Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics

Kusaba, Akira; Li, Guanchen; Spakovsky, Michael R. von; Kangawa, Yoshihiro; Kakimoto, Koichi

doi:10.3390/ma10080948

Cited by 12 publications

(11 citation statements)

References 51 publications

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“…With rapid industrialization development, nitrogenous wastewater massively generated by the chemical industry, municipal engineering, and agricultural life leads to a serious threat to humankind and the ecosystem [1]. Various treatment technologies have been developed to remove the nitrogenous contaminations in wastewater, such as ion exchange [2], the biochemical method [3], breakpoint chlorination [4], and adsorption [5]. However, these treatments have some disadvantages (moderate environment, the introduction of additional chemicals in water and secondary pollution, etc.…”

Section: Introductionmentioning

confidence: 99%

RETRACTED: SrFexNi1−xO3−δ Perovskites Coated on Ti Anodes and Their Electrocatalytic Properties for Cleaning Nitrogenous Wastewater

et al. 2019

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Perovskites (ABO3), regarded as the antioxidative anode materials in electrocatalysis to clean nitrogenous wastewater, show limited oxygen vacancies and conductivity due to their traditional semiconductor characteristic. To further improve the conductivity and electrocatalytic activity, the ferrum (Fe) element was first doped into the SrNiO3 to fabricate the SrFexNi1−xO3−δ perovskites, and their optimum fabrication conditions were determined. SrFexNi1−xO3−δ perovskites were coated on a titanium (Ti) plate to prepare the SrFexNi1−xO3−δ/Ti electrodes. Afterward, one SrFexNi1−xO3−δ/Ti anode and two stainless steel cathodes were combined to assemble the electrocatalytic reactor (ECR) for cleaning simulated nitrogenous wastewater ((NH4)2SO4 solution, initial total nitrogen (TN) concentration of 150 mg L−1). Additionally, SrFexNi1−xO3−δ materials were characterized using Fourier Transform Infrared (FT-IR), Raman spectra, X-Ray Diffraction (XRD), Energy Dispersive X-ray (EDX), Electrochemical Impedance Spectroscopy (EIS) and Tafel curves, respectively. The results indicate that SrFexNi1−xO3−δ materials are featured with the perovskite crystal structure and Fe is appreciably doped into SrNiO3. Moreover, the optimum conditions for fabricating SrFexNi1−xO3−δ were the reaction time of 120 min for citrate sol-gel, a calcination temperature of 700 °C, and Fe doping content of x = 0.3. SrFe0.3Ni0.7O2.85, and perovskite performs attractive electrocatalytic activity (TN removal ratio of 91.33%) and ECR conductivity of 3.62 mS cm−1 under an electrocatalytic time of 150 min. Therefore, SrFexNi1−xO3−δ perovskites are desirable for cleaning nitrogenous wastewater in electrocatalysis.

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Section: Introductionmentioning

confidence: 99%

RETRACTED: SrFexNi1−xO3−δ Perovskites Coated on Ti Anodes and Their Electrocatalytic Properties for Cleaning Nitrogenous Wastewater

et al. 2019

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“…The macroscopic properties of entropy, energy, and particle number, which are well defined for any state of any system [28], are used to develop the governing equation and describe the time evolution of the state of the system. Recently, the state space required to describe the non-equilibrium time evolution trajectory determined by SEA has been significantly simplified via the concept of hypoequilibrium state [16,18,[29][30][31][32][33][34][35], which captures the global features of the microscopic description for the relaxation process. As noted in [33], similar efforts towards model reduction in this vein have been proposed by Beretta et al [36,37].…”

Section: Introductionmentioning

confidence: 99%

Steepest-entropy-ascent model of mesoscopic quantum systems far from equilibrium along with generalized thermodynamic definitions of measurement and reservoir

Spakovsky

2018

Phys. Rev. E

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This paper presents a nonequilibrium, first-principles, thermodynamic-ensemble based model for the relaxation process of interacting non-equilibrium systems. This model is formulated using steepest-entropy-ascent quantum thermodynamics (SEAQT) and its equation of motion for a grand canonical ensemble and is applied to a many particle system of classical or indistinguishable particles. Two kinds of interactions are discussed, including pure heat diffusion and heat and mass diffusion together. Since no local equilibrium assumption is made, the conjugate fluxes and forces are intrinsic to the subspaces of the state space of one system and/or of the state space of two interacting systems. They are derived via the concepts of hypoequilibrium state and nonequilibrium intensive properties, which describe the nonmutual equilibrium status between subspaces of the thermodynamic state space of a single system and/or of the state space of two interacting systems. The Onsager relations are shown to be thermodynamic kinematic features of the system and are found without knowledge of the detailed mechanics of the dynamic process. A fundamental thermodynamic explanation for the measurement of each intensive property of a system in a nonequilibrium state is given. The fundamental thermodynamic definition of reservoir is also discussed. In addition, the equation of motion for a system undergoing multiple interactions is provided, which permits the modeling of a network of local systems in nonequilibrium at any spatial and temporal scale. Finally, the physical features of a nonequilibrium measurement is illustrated via a case study, and the general validity of the equal probability condition is discussed.

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“…Quantum statistical mechanics and quantum thermodynamics practitioners have so far essentially dismissed and ignored our class of SEA master equations on the basis that they do not belong to the standard class of KLGS master equations and hence cannot be the correct description of the reduced dynamics of a system in interaction with one or more thermal baths. However, at least when used as phenomenological modeling tools, SEA master equations have recently proved [ 68 , 69 , 70 , 71 , 72 , 73 , 74 , 75 , 76 ] to offer in a variety of fields important advantages of broader or complementary applicability for the description and correlation of near- and far-non-equilibrium behavior.…”

Section: Introductionmentioning

confidence: 99%

“…In other words, the locally steepest-entropy-ascent model of far-non-equilibrium dissipative evolution in QT can be considered the most general precursor of all more recent and successful theories of nonequilibrium dynamical systems. In several instances and different fields of application the LSEA approach has shown the ability to provide new nontrivial modeling capabilities not only in the realm of QT and related phenomenological resource theories (see, e.g., References [ 68 , 70 , 76 ]) but also in materials science [ 71 , 72 , 73 , 75 ] and transport theory [ 74 ]. Also the unified theory presented in References [ 63 , 64 , 65 , 66 ], if one puts aside the epistemic interpretation and considers it as an effective resource theory, represents in our view the pioneering precursor of many quantum thermodynamics results that have been re-derived in recent years (free energy versus available energy, energy versus entropy diagram, work element, adiabatic availability, etc.).…”

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confidence: 99%

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Time–Energy and Time–Entropy Uncertainty Relations in Nonequilibrium Quantum Thermodynamics under Steepest-Entropy-Ascent Nonlinear Master Equations

Beretta

2019

Entropy

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In the domain of nondissipative unitary Hamiltonian dynamics, the well-known Mandelstam-Tamm-Messiah time-energy uncertainty relation τF ∆H ≥h/2 provides a general lower bound to the characteristic time τF = ∆F /|d F /dt| with which the mean value of a generic quantum observable F can change with respect to the width ∆F of its uncertainty distribution (square root of F fluctuations). A useful practical consequence is that in unitary dynamics the states with longer lifetimes are those with smaller energy uncertainty ∆H (square root of energy fluctuations). Here we show that when unitary evolution is complemented with a steepest-entropy-ascent model of dissipation, the resulting nonlinear master equation entails that these lower bounds get modified and depend also on the entropy uncertainty ∆S (square root of entropy fluctuations). For example, we obtain the time-energy-and-time-entropy uncertainty relation (2τF ∆H /h) 2 + (τF ∆S/kBτ ) 2 ≥ 1 where τ is a characteristic dissipation time functional that for each given state defines the strength of the nonunitary, steepest-entropy-ascent part of the assumed master equation. For purely dissipative dynamics this reduces to the time-entropy uncertainty relation τF ∆S ≥ kBτ , meaning that the nonequilibrium dissipative states with longer lifetime are those with smaller entropy uncertainty ∆S.

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Modeling the Non-Equilibrium Process of the Chemical Adsorption of Ammonia on GaN(0001) Reconstructed Surfaces Based on Steepest-Entropy-Ascent Quantum Thermodynamics

Cited by 12 publications

References 51 publications

RETRACTED: SrFexNi1−xO3−δ Perovskites Coated on Ti Anodes and Their Electrocatalytic Properties for Cleaning Nitrogenous Wastewater

RETRACTED: SrFexNi1−xO3−δ Perovskites Coated on Ti Anodes and Their Electrocatalytic Properties for Cleaning Nitrogenous Wastewater

Steepest-entropy-ascent model of mesoscopic quantum systems far from equilibrium along with generalized thermodynamic definitions of measurement and reservoir

Time–Energy and Time–Entropy Uncertainty Relations in Nonequilibrium Quantum Thermodynamics under Steepest-Entropy-Ascent Nonlinear Master Equations

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