Lattice-switch Monte Carlo (LSMC) is a method for evaluating the free energy between two given solid phases. LSMC is a general method, being applicable to a wide range of problems and interatomic potentials. Furthermore it is extremely efficient, ostensibly more efficient than other existing general methods. Here we introduce a package, monteswitch, which can be used to perform LSMC simulations...

Reversible computing has been studied since Rolf Landauer advanced the argument that has come to be known as Landauer's principle. This principle states that there is no minimum energy dissipation for logic operations in reversible computing, because it is not accompanied by reductions in information entropy. However, until now, no practical reversible logic gates have been demonstrated. One of...

We show that the coupled balance equations for a large class of dissipative materials can be cast in the form of GENERIC (General Equations for Non-Equilibrium Reversible Irreversible Coupling). In dissipative solids, also called generalized standard materials, the state of a material point is decribed by dissipative internal variables in addition to the elastic deformation and the temperature....

Fully converged state-to-state integral cross sections are reported for rhe reaction H + H2(uI =I, =0)4H, (z+= I, jz= 1 and 3) +H overa wde range ofenergy. The calculations include up to 19 partial waves (i.e. total angular momentum quantum numbers J=O, 1, _.., 18), which yield converged I+= I cross sections for total energies from threshold (~0.9 eV) up to z 1.4 eV. Phc calculated cross sectlo...

The effects of flexoelectricity on thermo-electro-mechanical behavior of a functionally graded electro-piezo-flexoelectric nano-plate are investigated in this paper using flexoelectric modified and the Kirchhoff classic theories. Moreover, using the variation method and the principle of minimum potential energy for the first time, the coupled governing nonlinear differential equations of the na...

The vacuum energy density or free energy of a free charged Bose gas at nonzero densities is studied in the context of the debate about Multiplicative Anomalies. Some ζ-function regularised calculations of the free energy in the literature are reexamined, clarified and extended. A range of apparently distinct answers can obtained. Equivalent dimensional regularisation results are also presented ...

Mutual information between the brain state and the external world state represents the 6 amount of information stored in the brain that is associated with the external world. On the other 7 hand, surprise of sensory input indicates the unpredictability of the current input. In other words, 8 this is a measure of prediction capability, and an upper bound of surprise is known as free energy. 9 Ac...

In the diffusion-collision model, the unfolding or backward rates are given by the likelihood of secondary structural cluster dissociation. In this work, we introduce a backward rate calculation modeled from a Kramers-type thermal tunneling through a barrier, which represents the free energy potential well for buried hydrophobic residues. Our results are in good agreement with currently accepte...

The calculation of free energy from computer simulation is of current interest [1-3]. Two major issues have arisen: the search for an adequate representation of the intermolecular energy (i.e. choice of potential form and its parameters) and the choice of the numerical technique that gives reliable result with the minimum computational effort. It is important to stress that the two issues are e...