First-principles-aided thermodynamic modeling of transition-metal heterogeneous catalysts:A review

Over the past decade,the first-principles-aided thermodynamic models have become standard theoretical tools in research on structural stability and evolution of transition-metal heterogeneous catalysts under reaction environment.Advances in first-principles-aided thermodynamic models mean it is now possible to enable the operando computational modeling,which provides a deep insight into mechanism behind structural stability and evolution,and paves the way for high-through screening for promising transition-metal heterogeneous catalysts.Here,we briefly review the framework and foundation of first-principles-aided thermodynamic models and highlight its contribution to stability analysis on catalysts and identification of reaction-induced structural evolution of catalyst under reaction environment.The present review is helpful for understanding the ongoing developments of first-principles-aided thermodynamic models,which can be employed to screen high-stability catalysts and predict their structural reconstruction in future rational catalyst design.

Thermodynamic and Optical Properties of CuAlO_2 under Pressure from First Principle

The structural stability, thermodynamic and optical properties of delafossite CuAlO2 were investigated using the norm-conserving pseudopotential technique based on the fi rst-principle density-functional theory. The ground-state properties obtained by minimizing the total energy were in favorable agreement with previous works. By using the quasi-harmonic Debye model, the thermodynamic properties including the Debye temperature QD, heat capacity CV, thermal expansion coeffi cient a, and Grüneisen parameter g were successfully obtained in the temperature range from 0 to 1 000 K and pressure range from 0 to 80 GPa, respectively. The optical properties including dielectric function e（v）, absorption coeffi cient a（v）, refl ectivity coeffi cient R（v）, and refractive index n（v） were also calculated and analyzed.

Some Ideas of James Watt in Contemporary Energy Conversion Thermodynamics

James Watt contributed significantly to the development of the thermodynamics of energy conversion as a science. Several of his ideas are now integral part of thermodynamics, but Watt as their creator is not mentioned. This paper presents some of Watt’s concepts of energy conversion, including his thermodynamic analysis of the Newcomen steam engine that marks the beginning of thermal engineering. The analysis illuminated the causes of the enormously high heat losses in the installation and showed the ways for their reduction. This led him to a new conception of the steam engine with a separate condenser. Not less important was Watt’s determination of some physical properties of water and steam used as the working substance. In the experiments he observed the decrease of the latent heat of steam with increasing temperature and its disappearance at very high temperature led him to postulate the existence of a thermodynamic critical state of water. He introduced the work associated with volume change into thermodynamics and illustrated it graphically. Several of Watt’s numerous ideas deserve to be included into the history of the thermodynamics of energy conversion but they are rarely mentioned in the scientific literature. Arguably the most important is the First Law of Thermodynamics, which he introduced in his 1769 patent and related works in 1774 and 1778.

Relating Maxwell's demon and quantitative analysis of information leakage for practical imperative programs

Shannon observed the relation between information entropy and Maxwell demon experiment to come up with information entropy formula. After that, Shannon＇s entropy formula is widely used to measure information leakage in imperative programs. But in the present work, our aim is to go in a reverse direction and try to find possible Maxwell＇s demon experimental setup for contemporary practical imperative programs in which variations of Shannon＇s entropy formula has been applied to measure the information leakage. To establish the relation between the second principle of thermodynamics and quantitative analysis of information leakage, present work models contemporary variations of imperative programs in terms of Maxwell＇s demon experimental setup. In the present work five contemporary variations of imperative program related to information quantification are identified. They are： （i） information leakage in imperative program, （ii） imperative multi- threaded program, （iii） point to point leakage in the imperative program, （iv） imperative program with infinite observation, and （v） imperative program in the SOA-based environment. For these variations, minimal work required by an attacker to gain the secret is also calculated using historical Maxwell＇s demon experiment. To model the experimental setup of Maxwell＇s demon, non-interference security policy is used. In the present work, imperative programs with one-bit secret information have been considered to avoid the complexity. The findings of the present work from the history of physics can be utilized in many areas related to information flow of physical computing, nano-computing, quantum computing, biological computing, energy dissipation in computing, and computing power analysis.

Thermodynamic variational principle,its connections to the phenomenological laws and its applications to the derivation of microstructural models

Understanding microstructural evolution occupies a central position in the discipline of materials science and engineering.As stated by Carter et al.,microstructural evolution involves complex,coupled,and often nonlinear processes even the description of the dynamics for isolated microstructural evolution processes can be quite complicated.It would be desirable to enrich the microstructural evolution theory by introducing a powerful mathematical tool,which could enable describing and predicting the rich intertwining phenomena such as diffusive or displacive phase transformation,grain growth,generation,or annihilation of defects(vacancy,dislocations,etc.)in a straightforward manner.There have been continuing efforts along this front,and I will restrict myself to the issues in the development and application of the thermodynamic variational principle.Although being reviewed by various authors recently,we hope to redraw attentions to some valuable papers and provide our understanding and viewpoints.It is our opinion that the most appealing feature about the principle is the nature that it could give approximate solutions with tunable accuracy.The other feature is its role as a basic principle in deriving the new models.It is hoped that this paper could promote the development and application of the variational principle even further in materials science.