U.S. regions are expected to follow the national trend towards investment in renewable energy as part of their electricity portfolio. The progress of energy portfolios that typically involves traditional methods, such as centralized nuclear and coal-fired generation, and towards cleanerand renewable-source generation will impact economic growth and public health. Renewable electricity productio...

Effective energy management for large campus facilities is becoming increasingly complex as modern heating and cooling systems comprise of several hundred subsystems interconnected to each other. Building energy simulators like EnergyPlus are exceedingly good at modeling a single building equipped with a standalone HVAC equipment. However, the ability to simulate a large campus and to control t...

Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical ...

We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem formula, and subsequent integration of the stress with respect to strain as a function of

Future sustainable energy systems will need efficient, clean, low-cost, renewable energy sources, as well as market structures that motivate sustainable behaviors on the part of households and businesses. “Smart grid” components can help consumers manage their consumption only if pricing policies are in place that motivate consumers to install and use these new tools in ways that maximize utili...

Influence of a nonuniform anisotropy distribution on domain reversal dynamics in ferromagnetic thin films has been investigated. A micromagnetic model has been developed adopting a Monte Carlo algorithm to examine the thermally activated reversal process. In this study, the uniaxial magnetic anisotropy magnitude is spatially nonuniform. Interestingly, the simulation results demonstrate the cruc...

A fundamental problem in chemistry and biochemistry is understanding the role of solvation in determining molecular properties. Recent advances in statistical mechanical theory and molecular dynamics methodology can be used to solve this problem with the aid of supercomputers. By using these advances the free energies of solvation of all the chemical classes of amino acid side chains, four nucl...

Free energy calculations are fundamental to obtaining accurate theoretical estimates of many important biological phenomena including hydration energies, protein-ligand binding affinities and energetics of conformational changes. Unlike traditional free energy perturbation and thermodynamic integration methods, k-dynamics treats the conventional ‘‘k’’ as a dynamic variable in free energy simula...

An optimization of the energy consumption in network systems has been recently an important research issue. The main challenge is to design, develop and test novel technologies, integrated control strategies and mechanisms for network equipment enabling energy saving by adapting network capacities and resources to current traffic loads and user requirements, while ensuring end-toend Quality of ...

An overview is given of methods for calculating free energies by molecular simulation. Techniques may be categorized as density-of-states methods and work-based methods. Emphasis is given to the latter, with particular focus on issues of performance and accuracy. Two points of view are provided for understanding these issues. One is based on the distribution of work values observed in the calcu...