Related papers: Temperature and its control in molecular dynamics …
Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to sample these flat distributions by molecular dynamics.…
Numerical hydrodynamics simulations of gases dominated by ideal, nondegenerate matter pressure and thermal radiation pressure in equilibrium entail finding the temperature as part of the evolution. Since the temperature is not typically a…
We study the transition probabilities of a two-point measurement on a quantum system, initially prepared in a thermal state. We find two independent constraints on the difference between transition probabilities when the system is prepared…
Molecular dynamics simulations of a quasi-harmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Sometimes, extra tensions, shears, or temperature gradients are…
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…
We study the internal dynamics of an elementary quantum system placed close to a body held at a temperature different from that of the surrounding radiation. We derive general expressions for lifetime and density matrix valid for bodies of…
Simulations are performed of a small quantum system interacting with a quantum environment. The system consists of various initial states of two harmonic oscillators coupled to give normal modes. The environment is "designed" by its level…
For complex molecules, nuclear degrees of freedom can act as an environment for the electronic `system' variables, allowing the theory and concepts of open quantum systems to be applied. However, when molecular system-environment…
Ability of dynamical systems to relax to equilibrium has been investigated since the invention of statistical mechanics, which establishes the connection between dynamics of many-body Hamiltonian systems and phenomenological thermodynamics.…
The process of thermalization in many-body systems is driven by complex interactions among sub-systems and with the surrounding environment. Here we lay the theoretical foundations for the active control of local thermal states in arbitrary…
Time dynamics of isolated many-body quantum systems has long been an elusive subject. Very recently, however, meaningful experimental studies of the problem have finally become possible, stimulating theoretical interest as well. Progress in…
We model the dynamics of a closed quantum system brought out of mechanical equilibrium, undergoing a non-driven, spontaneous, thermodynamic transformation. In particular, we consider a quantum particle in a box with a moving and insulating…
We have developed a theoretical formalism to introduce temperature as a parameter into the framework of non-relativistic quantum mechanics using the laws of classical thermodynamics and the canonical ensemble scheme of statistical…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
Improved understanding of molecular systems has only emphasised the sophistication of networks within the cell. Simultaneously, the advance of nucleic acid nanotechnology, a platform within which reactions can be exquisitely controlled, has…
Dynamical equations describing physical systems at statistical equilibrium are commonly extended by mathematical tools called "thermostats". These tools are designed for sampling ensembles of statistical mechanics. We propose a dynamic…
We present a relativistic quantum mechanics of a point mass with absolute thermodynamic time and temperature, combined to a single complex parameter of evolution. In this theory, the geometric time is introduced as one of space-time…
We review the general aspects of the concept of temperature in equilibrium and non-equilibrium statistical mechanics. Although temperature is an old and well-established notion, it still presents controversial facets. After a short…