Energy drift is commonly observed in reversible integrations of systems of molecular dynamics. We show that this drift can be modelled as a diffusion and that the typical energy error after time T is O( √ T ). PACS numbers: 45.10.−b, 05.45.Pq In simulations of conservative systems, the energy H is usually monitored as a check on the calculation. In symplectic integration of Hamiltonian systems,...

Process integration consists of numerous techniques that allow engineers to evaluate entire processes or sites, rather than focus on individual unit operations. It includes hierarchical design methods, knowledge-based systems, numerical and graphical techniques, and pinch analysis (1, 2). In the area of energy effi ciency, pinch methods dominate. Indeed, the terms pinch analysis and process int...

This chapter deals with the problem of segmentation of apparent-motion. Apparent-motion segmentation can be stated as the identification and classification of regions undergoing the same motion pattern along a video sequence. Motion segmentation has a great importance in robotic applications such as autonomous navigation and active vision. In autonomous navigation, motion segmentation is used i...

The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation corrections. The direct integration simulation has several characteristics beneficial to free-energy calculations. One is that the number of parameters that...

The difference in the free energy of hydration between the C, and aR conformations of alanine dipeptide at infinite dilution is computed using Monte Carlo method in a canonical ensemble with the united-atom AMBER force field. The recently introduced polynomial path with different exponents for the calculation of liquid state free energies using thermodynamic integration (TI) is tested. This is ...

Recently, a lot of energy efficient techniques have been developed to reduce the usage of the carbon intensive energy (brown energy) of databases. There is a new opportunity to reduce the brown energy usage: renewable energy (green energy) has been used to at least partially power computer systems. The key challenge of exploiting green energy sources is that they are variable and intermittent. ...

Increasing dynamics in power systems on account of renewable integration, electric vehicle penetration and rising demands have resulted in the exploration of energy storage for potential solutions. Recent technologyand industry-driven developments have led to a drastic decrease in costs of these storages, further advocating their usage. This thesis compiles the author’s research on optimal inte...