Related papers: Configurational Geometry Bridges Equilibrium Struc…
For classical discrete systems under constant composition, statistical mechanics tells us that a set of microscopic state dominantly contributing to thermodynamically equilibrium state should depend on temperature as well as on many-body…
For classical system under constant composition, macroscopic structure in thermodynamically equilibrium state can be determined through the so-called canonical average, including sum over possible microscopic states on phase space. Although…
In classical systems, we reexamine how macroscopic structures in equilibrium state connect with spatial con- straint on the systems: e.g., volume and density as the constraint for liquids in rigid box, and crystal lattice as the constraint…
Our recent study reveals that macroscopic structure in thermodynamically equilibrium state and its temperature dependence for classical discrete system can be well-characterized by a single specially-selected microscopic state (which we…
Recently, we clarify connection of spatial constraint and equilibrium macroscopic properties in disordered states of classical system under the fixed composition; namely few special microscopic states, independent of constituent elements,…
For classical discrete systems under constant composition, it has been considered that genuine thermodynamic variables such as free energy cannot be generally determined from information about a single or a few selected microscopic states.…
For substitutional crystalline solids typically referred to classical discrete system under constant composition, macroscopic structure in thermodynamically equilibrium state can be typically obtained through canonical average, where a set…
For classical discrete systems with constant composition (typically referred to substitutional alloys) under thermodynamically equilibrium state, macroscopic structure should in principle depend on temperature and many-body interaction…
Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…
Potential energy landscape (PEL) is essential to determine phase stability, reaction path, and other important physical as well as chemical properties. Whereas given PEL can reasonably determine the properties in thermodynamically…
For classical systems, expectation value of macroscopic property in equilibrium state can be typically provided through thermodynamic (so-called canonical) average, where summation is taken over possible states in phase space (or in…
When spatial constraint for the constituents (e.g., atom or particle) of system is once given, disordered structure for non-interacting system in equilibrium states is symmetric with respect to equiatomic composition. Meanwhile, when the…
The existence of stationary distributions in a multicomponent Boltzmann equation using a non-additive kinetic energy composition rule for binary collisions is discussed. It is found that detailed balance is not achieved when -- in contrast…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
Traditionally, it is understood that fluctuations in the equilibrium distribution are not evident in thermodynamic systems of large $N$ (the number of particles in the system) \cite{Huang1}. In this paper we examine the validity of this…
There is a common view in thermodynamics that the behavior of a macroscopic system can be described by only a few state variables. Although this is true for many cases, it is unclear whether it is meaningful to ask how many state variables…
Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e. the wavefunction, of an isolated system which is determined to calculate molecular properties and to…
For classical many-body systems, our recent study reveals that expectation value of internal energy, structure, and free energy can be well characterized by a single specially-selected microscopic structure. This finding relies on the fact…
We study the nature of and approach to thermal equilibrium in isolated quantum systems. An individual isolated macroscopic quantum system in a pure or mixed state is regarded as being in thermal equilibrium if all macroscopic observables…
Comparison of the thermodynamic entropy with Boltzmann's principle shows that under conditions of constant volume the total number of arrangements in simple thermodynamic systems with temperature-independent heat capacities is TC/k. A…