Configurational entropy and blocking coefficient of multicentered adsorbed particles

1977 ◽  
Vol 12 (2) ◽  
pp. 149-153
Author(s):  
Yu. K. Tovbin
Keyword(s):  
Configurational Entropy ◽  
Blocking Coefficient

scholarly journals Experimental and numerical investigation on total pressure distortion generated by a rectangular movable flat baffle

2021 ◽  
Vol 13 (2) ◽  
pp. 168781402199439
Author(s):  
Baofeng Tu ◽  
Bin Xuan ◽  
Chuanpeng Li ◽  
Xinyu Zhang ◽  
Jun Hu
Keyword(s):  
Flow Field ◽  
Mass Flow ◽  
Total Pressure ◽  
Quantitative Relationship ◽  
Interface Plane ◽  
Detached Eddy Simulation ◽  
Insertion Depth ◽  
Distortion Coefficient ◽  
Pressure Region ◽  
Blocking Coefficient

A distortion generator equipped with a motor-activated movable flat baffle was installed just upstream of a rectangular plenum entrance to investigate the effects of inlet total pressure distortion on the stability and performance of an auxiliary power unit (APU). Experiments and numerical simulations on a direct connect scale inlet model of the APU were carried out to obtain a quantitative relationship between the insertion depth of the flat baffle in the flow stream and the total pressure distortion intensity and region. In the experiments, the blocking coefficient and total pressure distortion coefficient were controlled by adjusting the insertion depth of the flat baffle and the mass flow. In the simulations, detailed flow field was analyzed based on the detached-eddy simulation (DES) method. The results show that the pressure distribution of the distorted flow on the aerodynamic interface plane (AIP) can be divided into a high-pressure region, a transition region, and a low-pressure region. The area affected by the distorted flow was larger than the inserting area of the flat baffle. That area was more related to the relative blocking coefficient, and less affected by the mass flow. The total pressure distortion coefficient had a linear relationship with the mass flow rate and is positively correlated with the relative blocking coefficient. As the relative blocking coefficient increased to a certain value, an exponential growth in the total pressure distortion coefficient occurred, and consequently, the flow field distortion was intensified. In the flow field, a pair of corner vortices were formed at the corner between the flat baffle and the bottom wall of the inlet pipe, and a large separation zone was formed behind the flat baffle and exhibits certain unsteady characteristics.

scholarly journals First-Principles Atomistic Thermodynamics and Configurational Entropy

2020 ◽  
Vol 8 ◽  
Author(s):  
Christopher Sutton ◽  
Sergey V. Levchenko
Keyword(s):  
First Principles ◽  
Configurational Entropy ◽  
Functional Materials ◽  
Expansion Method ◽  
Bulk Materials ◽  
Cluster Expansion Method ◽  
Particle Exchange ◽  
Properties Of Materials ◽  
Atomistic Thermodynamics ◽  
Statistical Effects

In most applications, functional materials operate at finite temperatures and are in contact with a reservoir of atoms or molecules (gas, liquid, or solid). In order to understand the properties of materials at realistic conditions, statistical effects associated with configurational sampling and particle exchange at finite temperatures must consequently be taken into account. In this contribution, we discuss the main concepts behind equilibrium statistical mechanics. We demonstrate how these concepts can be used to predict the behavior of materials at realistic temperatures and pressures within the framework of atomistic thermodynamics. We also introduce and discuss methods for calculating phase diagrams of bulk materials and surfaces as well as point defect concentrations. In particular, we describe approaches for calculating the configurational density of states, which requires the evaluation of the energies of a large number of configurations. The cluster expansion method is therefore also discussed as a numerically efficient approach for evaluating these energies.

Cobaltites as perspective thermoelectrics

2005 ◽  
Vol 886 ◽  
Author(s):  
Jiri Hejtmánek ◽  
Miroslav Veverka ◽  
Karel Knižek ◽  
Hiroyuki Fujishiro ◽  
Sylvie Hebert ◽  
...  
Keyword(s):  
Degrees Of Freedom ◽  
Phonon Scattering ◽  
Configurational Entropy ◽  
Energy Difference ◽  
Charge Carriers ◽  
Material Research ◽  
Cobalt Ions ◽  
Similar Materials ◽  
Physical Background ◽  
Open Question

AbstractThe recent material research of mixed cobalt oxides is strongly motivated by the potential of some of them to be used as chemically stable high temperature thermoelectric material. This fact together with both the theoretical and experimental ambitions to fulfill the severe criteria needed for efficient thermoelectric conversion intensified both their theoretical and experimental research. Nonetheless, despite the investigations of the prototype materials represented by 3D perovskites Ln1−xAxCoO3 (Ln = La, Y, rare-earth, A = alkaline-earth) and 2D cobaltites of NaxCoO2 type, the concise physical background of their transport and magnetic properties remain still a matter of debate. This is likely due to a fact that cobalt ions can be stabilized either in low-spin state (diamagnetic for “pure” Co3+), with filled t2g levels and empty eg states, or magnetic ones, with filled eg states. As the energy difference between respective states is due to comparable strength of crystal field and Hund's energies rather small, the thermodynamically most stable ground-state, with eventually different character of charge carriers, can be critically influenced by an interplay of additional degrees of freedom - orbital and charge. The challenge for unequivocal theoretical model represents the thermoelectric power of mixed cobaltites where, up to now, somewhat ambiguous models based either on “classical” approach, associated with diffusion of itinerant charge carriers, or more exotic - based on configurational entropy of quasi-itinerant carriers - are often used for similar materials. Simultaneously, the open question remains the assessment of the dominant mechanism of phonon scattering in 2D cobaltites.

scholarly journals High temperature structural study of decagonal Al-Cu-Rh quasicrystal.

2014 ◽  
Vol 70 (a1) ◽  
pp. C94-C94
Author(s):  
Pawel Kuczera ◽  
Walter Steurer
Keyword(s):  
Structural Changes ◽  
Configurational Entropy ◽  
Lattice Vibrations ◽  
X Ray Diffraction ◽  
Stabilization Mechanism ◽  
X Ray ◽  
Comparative Structure ◽  
The Stability

The structure of d(ecagonal)-Al-Cu-Rh has been studied as a function of temperature by in-situ single-crystal X-ray diffraction in order to contribute to the discussion on energy or entropy stabilization of quasicrystals (QC) [1]. The experiments were performed at 293 K, 1223 K, 1153 K, 1083 K, and 1013 K. A common subset of 1460 unique reflections was used for the comparative structure refinements at each temperature. The results obtained for the HT structure refinements of d-Al-Cu-Rh QC seem to contradict a pure phasonic-entropy-based stabilization mechanism [2] for this QC. The trends observed for the ln func(I(T1 )/I(T2 )) vs.|k⊥ |^2 plots indicate that the best on-average quasiperiodic order exists between 1083 K and 1153 K, however, what that actually means is unclear. It could indicate towards a small phasonic contribution to entropy, but such contribution is not seen in the structure refinements. A rough estimation of the hypothetic phason instability temperature shows that it would be kinetically inaccessible and thus the phase transition to a 12 Å low T structure (at ~800 K) is most likely not phason-driven. Except for the obvious increase in the amplitude of the thermal motion, no other significant structural changes, in particular no sources of additional phason-related configurational entropy, were found. All structures are refined to very similar R-values, which proves that the quality of the refinement at each temperature is the same. This suggests, that concerning the stability factors, some QCs could be similar to other HT complex intermetallic phases. The experimental results clearly show that at least the ~4 Å structure of d-Al-Cu-Rh is a HT phase therefore entropy plays an important role in its stabilisation mechanism lowering the free energy. However, the main source of this entropy is probably not related to phason flips, but rather to lattice vibrations, occupational disorder unrelated to phason flips like split positions along the periodic axis.

scholarly journals Adam-Gibbs model in the density scaling regime and its implications for the configurational entropy scaling

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Elżbieta Masiewicz ◽  
Andrzej Grzybowski ◽  
Katarzyna Grzybowska ◽  
Sebastian Pawlus ◽  
Jürgen Pionteck ◽  
...  
Keyword(s):  
Configurational Entropy ◽  
Gibbs Model
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