Related papers: On Boltzmann Averaging in Ab Initio Thermodynamics
Controlling the self-assembly of surface-adsorbed molecules into nanostructures requires understanding physical mechanisms that act across multiple length and time scales. By combining scanning tunneling microscopy with hierarchical ab…
The local balance equations for the density, momentum, and energy of a dilute gas of elastic or inelastic hard spheres, strongly confined between two parallel hard plates are obtained. The starting point is a Boltzmann-like kinetic…
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 the explicit knowledge of a Hamiltonian of mean force, the classical statistical mechanics and equilibrium thermodynamics of open systems in contact with a thermal environment at arbitrary interaction strength can be formulated.…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
Any numerical method fails to provide us with acceptable results if not equipped with appropriate boundary conditions. Catering to more realistic applications, in the present article we have extended the work done on the one plus one…
Stochastic thermodynamics as reviewed here systematically provides a framework for extending the notions of classical thermodynamics like work, heat and entropy production to the level of individual trajectories of well-defined…
A general framework for the kinetic modelling of non-relativistic polyatomic gases is proposed,where each particle is characterized both by its velocity and by its internal state, and the Boltzmann collisionoperator involves suitably…
Thermodynamics can be formulated in either of two approaches, the phenomenological approach, which refers to the macroscopic properties of systems, and the statistical approach, which describes systems in terms of their microscopic…
Thermodynamics, introduced over two centuries ago, remains foundational to our understanding of physical, chemical, biological, and engineering systems. Its principles are traditionally grounded in the statistical mechanics framework, which…
We argue that one can model deviations from the ensemble average in non-equilibrium statistical mechanics by promoting the Boltzmann equation to an equation in terms of {\em functionals} , representing possible candidates for phase space…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Relaxation dynamics of complex quantum systems with strong interactions towards the steady state is a fundamental problem in statistical mechanics. The steady state of subsystems weakly interacting with their environment is described by the…
In rapidly rotating bose systems we show that there is a region of anomalous hydrodynamics whilst the system is still condensed, which coincides with the mean field quantum Hall regime. An immediate consequence is the absence of a normal…
Since the 1970s contact geometry has been recognized as an appropriate framework for the geometric formulation of the state properties of thermodynamic systems, without, however, addressing the formulation of non-equilibrium thermodynamic…
The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…
Port-Hamiltonian systems theory provides a structured approach to modelling, optimization and control of multiphysical systems. Yet, its relationship to thermodynamics seems to be unclear. The Hamiltonian is traditionally thought of as…
If the N bosons that compose an ideal Bose-Einstein gas with energy E and volume V are each assumed to have the average energy of the system E/N, the entropy is easily expressed in terms of the number of bosons N and the number of…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis,…