Temperature and entropy in molecular system

The irreversibility, temperature, and entropy are identified for an atomic system of solid material. Thermodynamics second law is automatically satisfied in the time evolution of molecular dynamics (MD). The irreversibility caused by an atom spontaneously moves from a non-stable equilibrium position to a stable equilibrium position. The process is dynamic in nature associated with the conversion of potential energy to kinetic energy and the dissipation of kinetic energy to the entire system. The forward process is less sensitive to small variation of boundary condition than reverse process, causing the time symmetry to break. Different methods to define temperature in molecular system are revisited with paradox examples. It is seen that the temperature can only be rigorously defined on an atom knowing its time history of velocity vector. The velocity vector of an atom is the summation of the mechanical part and the thermal part, the mechanical velocity is related to the global motion (translation, rotation, acceleration, vibration, etc.), the thermal velocity is related to temperature and is assumed to follow the identical random Gaussian distribution for all of its [Formula: see text], [Formula: see text] and [Formula: see text] component. The [Formula: see text]-velocity (same for [Formula: see text] or [Formula: see text]) versus time obtained from MD simulation is treated as a signal (mechanical motion) corrupted with random Gaussian distribution noise (thermal motion). The noise is separated from signal with wavelet filter and used as the randomness measurement. The temperature is thus defined as the variance of the thermal velocity multiply the atom mass and divided by Boltzmann constant. The new definition is equivalent to the Nose–Hover thermostat for a stationary system. For system with macroscopic acceleration, rotation, vibration, etc., the new definition can predict the same temperature as the stationary system, while Nose–Hover thermostat predicts a much higher temperature. It is seen that the new definition of temperature is not influenced by the global motion, i.e., translation, rotation, acceleration, vibration, etc., of the system. The Gibbs entropy is calculated for each atom by knowing normal distribution as the probability density function. The relationship between entropy and temperature is established for solid material.

A Hybrid Butterfly Optimization Algorithm for Numerical Optimization Problems

The butterfly optimization algorithm (BOA) is a swarm-based metaheuristic algorithm inspired by the foraging behaviour and information sharing of butterflies. BOA has been applied to various fields of optimization problems due to its performance. However, BOA also suffers from drawbacks such as diminished population diversity and the tendency to get trapped in local optimum. In this paper, a hybrid butterfly optimization algorithm based on a Gaussian distribution estimation strategy, called GDEBOA, is proposed. A Gaussian distribution estimation strategy is used to sample dominant population information and thus modify the evolutionary direction of butterfly populations, improving the exploitation and exploration capabilities of the algorithm. To evaluate the superiority of the proposed algorithm, GDEBOA was compared with six state-of-the-art algorithms in CEC2017. In addition, GDEBOA was employed to solve the UAV path planning problem. The simulation results show that GDEBOA is highly competitive.

The normal, the natural, and the harmonic

Use is made of rigorous definitions for the terms normal, natural, and harmonic to reveal a number of unfamiliaraspects about them. The Gaussian distribution is not sufficient to determine who is normal, and fluctuations above or below a natural-growth curve may or may not be natural. A recipe for harmonically sustained natural growthrequires that the overlap during the substitution process must be limited. As a consequence the overall growthprocess must experience good as well as bad "seasons".© 2006 Elsevier Inc. All rights reserved.

The ABC of Physics

Why quantum? Why spacetime? We find that the key idea underlying both is uncertainty. In a world lacking probes of unlimited delicacy, our knowledge of quantities is necessarily accompanied by uncertainty. Consequently, physics requires a calculus of number pairs and not only scalars for quantity alone. Basic symmetries of shuffling and sequencing dictate that pairs obey ordinary component-wise addition, but they can have three different multiplication rules. We call those rules A, B and C. “A” shows that pairs behave as complex numbers, which is why quantum theory is complex. However, consistency with the ordinary scalar rules of probability shows that the fundamental object is not a particle on its Hilbert sphere but a stream represented by a Gaussian distribution. “B” is then applied to pairs of complex numbers (qubits) and produces the Pauli matrices for which its operation defines the space of four vectors. “C” then allows integration of what can then be recognised as energy-momentum into time and space. The picture is entirely consistent. Spacetime is a construct of quantum and not a container for it.

Degree estimates of one class cut-offs for improper integrals

The paper considers a normalized non-integral integral of the first kind with a variable lower bound. In this case the integrand is a generalization of the standard Gaussian distribution density. Such integrals are often called cutoffs or incomplete functions. The purpose of this paper is to obtain power inequalities for this kind of integrals. The necessity of obtaining this type of estimations is due to the fact that incomplete functions have become widespread in applications and theoretical studies. The peculiarity of the results established in the article consists in the fact that arbitrary degrees of a given integral for any value of an argument are evaluated from above not by means, of the value of integrable functions at a certain point, but by the value of the integral in question at some point proportional to this argument. The coefficient of proportionality, a parameter, can take any value from some closed interval. The main difficulty in obtaining these inequalities is that the integrand is a logarithmically concave function, that is, its logarithm is a concave function. The paper also proves that both limits of the closed interval for the parameter cannot be extended. This shows that the obtained estimates are unimprovable.

Numerical estimation of thermal ignition conditions for reactive medium with Gaussian distribution of activation energy

The article investigates the solutions of the one-dimensional stationary integro-differential heat equation. The source of heat release is determined through the Gaussian distribution function of the activation energy. In such a statement, the critical conditions for the existence of a bounded solution depend on the distribution variance. With the help of numerical methods, such dependences are obtained; for their explanation, the analytical approximations of the thermal explosion theory are used.