Search results for "potential energy"
showing 10 items of 274 documents
Explicitly Correlated Electrons in Molecules
2011
Experimental Evaluation of the Performance of a Three-Phase Five-Level Cascaded H-Bridge Inverter by Means FPGA-Based Control Board for Grid Connecte…
2018
Over the last decades, plants devoted to the generation of green energy significantly increased their number, together with the demand of same electrical energy, also stored in battery systems. This fact produced the growth of energy conversion systems with advanced performances with respect to the traditional ones. In this circumstance, multilevel converters play a significant role for their great advantages in performances, flexibility, fault-tolerability, employment of renewable energy sources and storage systems and finally yet importantly reduced filter requirements. In this context, this paper faces the performance of a cascaded H-bridge 5 level inverter in terms of harmonic distortio…
Techno-economic evaluation of PV based institutional smart micro-grid under energy pricing dynamics
2020
Abstract The solar photovoltaic (PV) system with battery energy storage have a lot of potential to provide reliable and cost-effective electricity and to contribute in micro-grid operation. However, the operational performance of such type of micro-grid system depends on many factors (e.g. techno-economic sizing, energy management among the sources, market energy prices dynamics, energy dispatch strategies, etc.). In this paper, a typical Indian institutional energy system has considered for techno-economic performance evaluation for operating as a smart micro-grid under market energy pricing dynamics. The institutional energy system has integrated PV, battery storage and DG for operating a…
On the modelling of an Acid/Base Flow Battery: An innovative electrical energy storage device based on pH and salinity gradients
2020
Abstract Electrical energy storage can enhance the efficiency in the use of fluctuating renewable sources, e.g. solar and wind energy. The Acid/Base Flow Battery is an innovative and sustainable process to store electrical energy in the form of pH and salinity gradients via electrodialytic reversible techniques. Two electromembrane processes are involved: Bipolar Membrane Electrodialysis during the charge phase and its opposite, Bipolar Membrane Reverse Electrodialysis, during the discharge phase. For the first time, the present work aims at predicting the performance of this energy storage device via the development of a dynamic mathematical model based on a multi-scale approach with distr…
An ab initio potential energy surface for the C2H2-N2 system
2012
International audience; An ab initio potential energy surface determined at the CCSD(T) level of theory is presented for the van der Waals complex C2H2-N2. Additional calculations performed with the HF- and DFT-SAPT methods compare well with the CCSD(T) results and allow a better understanding of the main features of this interaction potential surface. An expansion of this surface over spherical harmonics has also been performed. The global energy minimum of the complex is obtained for the linear conformation. The T conformations are the least attractive. Such characteristics mainly arise because of the variation, in sign and in absolute value of the electrostatic energy between all these c…
Hybrid Quantum Mechanics/Molecular Mechanics Simulations with Two-Dimensional Interpolated Corrections: Application to Enzymatic Processes
2006
Hybrid quantum mechanics/molecular mechanics (QM/MM) techniques are widely used to study chemical reactions in large systems. Because of the computational cost associated with the high dimensionality of these systems, the quantum description is usually restricted to low-level methods, such as semiempirical Hamiltonians. In some cases, the description obtained at this computational level is quite poor and corrections must be considered. We here propose a simple but efficient way to include higher-level corrections to be used in potential energy surface explorations and in the calculation of potentials of mean force. We evaluate a correction energy term as the difference between a high-level …
Variational Aspects of the Physically-Based Approach to 3D Non-Local Continuum Mechanics
2010
This paper deals with the generalization to three-dimensional elasticity of the physically-based approach to non-local mechanics, recently proposed by the authors in one-dimensional case. The proposed model assumes that the equilibrium of a volume element is attained by contact forces between adjacent elements and by long-range central forces exerted by non-adjacent elements. Specifically, the long-range forces are modeled as central body forces depending on the relative displacements between the centroids of the volume elements, measured along the line connecting the centroids. Furthermore, the long-range forces are assumed to be proportional to a proper, material-dependent, distance-decay…
Mechanically-based approach to non-local elasticity: Variational principles
2010
Abstract The mechanically-based approach to non-local elastic continuum, will be captured through variational calculus, based on the assumptions that non-adjacent elements of the solid may exchange central body forces, monotonically decreasing with their interdistance, depending on the relative displacement, and on the volume products. Such a mechanical model is investigated introducing primarily the dual state variables by means of the virtual work principle. The constitutive relations between dual variables are introduced defining a proper, convex, potential energy. It is proved that the solution of the elastic problem corresponds to a global minimum of the potential energy functional. Mo…
A comparison of excited state properties for iterative approximate triples linear response coupled cluster methods
2001
Abstract A computational study of the potential energy curves of the 1 Π state of BH, 1 Π state of CH + , 1 Σ u and 1 Π u states of C 2 , 1 Π state of CO, and 1 Π g and 1 Σ − u states of N 2 is carried out with the CC3 and CCSDT-3 corrections to EOMEE-CCSD. Good agreement in structure, vibrational frequencies, and excitation energies of these iterative triples-corrected methods with respect to experiment is found for most of these examples. However, deficiencies in the approximate treatment of triples is evident for BH and CH + .
Alternative single-reference coupled cluster approaches for multireference problems: the simpler, the better.
2011
We report a general implementation of alternative formulations of single-reference coupled cluster theory (extended, unitary, and variational) with arbitrary-order truncation of the cluster operator. These methods are applied to compute the energy of Ne and the equilibrium properties of HF and C(2). Potential energy curves for the dissociation of HF and the BeH(2) model computed with the extended, variational, and unitary coupled cluster approaches are compared to those obtained from the multireference coupled cluster approach of Mukherjee et al. [J. Chem. Phys. 110, 6171 (1999)] and the internally contracted multireference coupled cluster approach [F. A. Evangelista and J. Gauss, J. Chem. …