La MAT encén el debat de l'energia a Girona

Opinions sobre el projecte de línia de molt alta tensió a les comarques gironines i anàlisi de l'impacte ambiental

Projecte Frankenstein: materials didàctics

El projecte correspon a la assignatures de 1r curs de Fonaments Físics a l’Enginyeria Mecànica. El projecte correspon a un treball de síntesi dels conceptes i les seves aplicacions dels següents temes: 1.Anàlisi dimensional. 2.Camp elèctric: 2.1. Intensitat de camp elèctric. 2.2. Potencial elèctric. 2.3. Característiques elèctriques dels aïllants i conductors. 2.4. Conductors en equilibri electrostàtic. 3.Electrocinètica: 3.1. Resistivitat i resistència. 3.2. Llei d’Ohm

Càlcul / Disseny de les instal·lacions d’una piscina climatitzada

En aquest projecte s’ha realitzat el disseny i el càlcul d’un seguit d’instal·lacions que trobem dins un complex d’ una piscina climatitzada. Tenint en compte la seva localització en el territori, Vic, i la demanda que pot tenir aquest servei dins la localitat. S’ha realitzat el càlcul i el disseny de les següents instal·lacions: filtració i tractament químic de les piscicines, climatització del recinte de la piscina, climatització de tot l’espai que engloba el complex, aigua freda i ACS, electricitat i Gas

Casa eficient energèticament

El present projecte té com objecte realitzar una casa que sigui eficient energèticament a partir d’una casa ja construïda, modificant així tot el que sigui necessari per poder aconseguir una millora del comportament bioclimàtic de la casa i una major independència dels subministraments de la xarxa pública (electricitat i gas). El projecte es divideix en tres fases clarament diferenciades: una primera consistent en realitzar una recerca dels sistemes constructius que fan que una casa funcioni millor i sigui més eficient a nivell energètic (façana ventilada, forjat sanitari, coberta enjardinada ,etc) i també consistent en realitzar un estudi dels sistemes o mètodes de producció d’energia més ecològics (energia solar, geotèrmia, energia eòlica, etc), que facin la casa més autònoma en quan a les energies i subministraments de la xarxa pública de distribució (electricitat i gas); una segona fase consistient en triar els sistemes constructius i de producció d’energia tenint en compte la informació obtinguda de la recerca inicial i aplicar aquests sobre una casa unifamiliar amb sistemes constructius i de producció d’energia tradicional (façana amb obra vista, calefacció amb caldera a gas i radiadors,etc) elegida a l’atzar; i una tercera i última fase consistent en fer un comparatiu econòmic entre el cost de construcció de la casa amb sistemes tradicionals i de la casa eficient. Després és farà una estimació de l’estalvi energètic d’una i de l’altra casa, i amb tot això es valorarà si són amortitzables les despeses que s’han realitzat per aconseguir aquests estalvis energètics

Immersió guiada en el maquinari dels ordinadors. 'Inmersión guiada en el hardware de los ordenadores'.

Resumen tomado de la publicación. Se adjuntan actividades de consolidación de los contenidos del curso. Incluye imágenes

Materia y electricidad : ciencias de la naturaleza, física y química, tercer curso : programa de actividades del alumno.

Existe un ejemplar en legnua valenciana con el título: Matèria i electricitat : Ciències de la natura, física i química, tercer curs : alumnat. ISBN: 84-482-0124-8

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

Compact expressions, complete through second order in electrical and/or mechanical anharmonicity, are given for the dynamic dipole vibrational polarizability and dynamic first and second vibrational hyperpolarizabilities. Certain contributions not previously formulated are now included

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Restricted Hartree-Fock 6-31G calculations of electrical and mechanical anharmonicity contributions to the longitudinal vibrational second hyperpolarizability have been carried out for eight homologous series of conjugated oligomers - polyacetylene, polyyne, polydiacetylene, polybutatriene, polycumulene, polysilane, polymethineimine, and polypyrrole. To draw conclusions about the limiting infinite polymer behavior, chains containing up to 12 heavy atoms along the conjugated backbone were considered. In general, the vibrational hyperpolarizabilities are substantial in comparison with their static electronic counterparts for the dc-Kerr and degenerate four-wave mixing processes (as well as for static fields) but not for electric field-induced second harmonic generation or third harmonic generation. Anharmonicity terms due to nuclear relaxation are important for the dc-Kerr effect (and for the static hyperpolarizability) in the σ-conjugated polymer, polysilane, as well as the nonplanar π systems polymethineimine and polypyrrole. Restricting polypyrrole to be planar, as it is in the crystal phase, causes these anharmonic terms to become negligible. When the same restriction is applied to polymethineimine the effect is reduced but remains quantitatively significant due to the first-order contribution. We conclude that anharmonicity associated with nuclear relaxation can be ignored, for semiquantitative purposes, in planar π-conjugated polymers. The role of zero-point vibrational averaging remains to be evaluated

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

In the finite field (FF) treatment of vibrational polarizabilities and hyperpolarizabilities, the field-free Eckart conditions must be enforced in order to prevent molecular reorientation during geometry optimization. These conditions are implemented for the first time. Our procedure facilities identification of field-induced internal coordinates that make the major contribution to the vibrational properties. Using only two of these coordinates, quantitative accuracy for nuclear relaxation polarizabilities and hyperpolarizabilities is achieved in π-conjugated systems. From these two coordinates a single most efficient natural conjugation coordinate (NCC) can be extracted. The limitations of this one coordinate approach are discussed. It is shown that the Eckart conditions can lead to an isotope effect that is comparable to the isotope effect on zero-point vibrational averaging, but with a different mass-dependence

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

An analytical set of field-induced coordinates is defined and is used to show that the vibrational degrees of freedom required to completely describe nuclear relaxation polarizabilities and hyperpolarizabilities is reduced from 3N-6 to a relatively small number. As this number does not depend upon the size of the molecule, the process provides computational advantages. A method is provided to separate anharmonic contributions from harmonic contributions as well as effective mechanical from electrical anharmonicity. The procedures are illustrated by Hartree-Fock calculations, indicating that anharmonicity can be very important

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Three conjugated organic molecules that span a range of polarity and valence-bond/charge transfer characteristics were studied. It was found that dispersion can be insignificant, and that adequate treatment can be achieved with frequency-dependent field-induced vibrational coordinates (FD-FICs)

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

Electrical property derivative expressions are presented for the nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties. For CF4 and SF6, as opposed to HF and CH4, a term that is quadratic in the vibrational anharmonicity (and not previously evaluated for any molecule) makes an important contribution to the static second vibrational hyperpolarizability of CF4 and SF6. A comparison between calculated and experimental values for the difference between the (anisotropic) Kerr effect and electric field induced second-harmonic generation shows that, at the Hartree-Fock level, the nuclear relaxation/infinite frequency approximation gives the correct trend (in the series CH4, CF4, SF6) but is of the order of 50% too small

Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene

Our new simple method for calculating accurate Franck-Condon factors including nondiagonal (i.e., mode-mode) anharmonic coupling is used to simulate the C2H4+X2B 3u←C2H4X̃1 Ag band in the photoelectron spectrum. An improved vibrational basis set truncation algorithm, which permits very efficient computations, is employed. Because the torsional mode is highly anharmonic it is separated from the other modes and treated exactly. All other modes are treated through the second-order perturbation theory. The perturbation-theory corrections are significant and lead to a good agreement with experiment, although the separability assumption for torsion causes the C2 D4 results to be not as good as those for C2 H4. A variational formulation to overcome this circumstance, and deal with large anharmonicities in general, is suggested

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

Two common methods of accounting for electric-field-induced perturbations to molecular vibration are analyzed and compared. The first method is based on a perturbation-theoretic treatment and the second on a finite-field treatment. The relationship between the two, which is not immediately apparent, is made by developing an algebraic formalism for the latter. Some of the higher-order terms in this development are documented here for the first time. As well as considering vibrational dipole polarizabilities and hyperpolarizabilities, we also make mention of the vibrational Stark effec

Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

To obtain a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the methane C-H bond to the palladium atom, we have explored this PES using a hierarchical series of ab initio methods (Hartree-Fock, second-order Møller-Plesset perturbation theory, fourth-order Møller-Plesset perturbation theory with single, double and quadruple excitations, coupled cluster theory with single and double excitations (CCSD), and with triple excitations treated perturbatively [CCSD(T)]) and hybrid density functional theory using the B3LYP functional, in combination with a hierarchical series of ten Gaussian-type basis sets, up to g polarization. Relativistic effects are taken into account either through a relativistic effective core potential for palladium or through a full four-component all-electron approach. Counterpoise corrected relative energies of stationary points are converged to within 0.1-0.2 kcal/mol as a function of the basis-set size. Our best estimate of kinetic and thermodynamic parameters is -8.1 (-8.3) kcal/mol for the formation of the reactant complex, 5.8 (3.1) kcal/mol for the activation energy relative to the separate reactants, and 0.8 (-1.2) kcal/mol for the reaction energy (zero-point vibrational energy-corrected values in parentheses). This agrees well with available experimental data. Our work highlights the importance of sufficient higher angular momentum polarization functions, f and g, for correctly describing metal-d-electron correlation and, thus, for obtaining reliable relative energies. We show that standard basis sets, such as LANL2DZ+ 1f for palladium, are not sufficiently polarized for this purpose and lead to erroneous CCSD(T) results. B3LYP is associated with smaller basis set superposition errors and shows faster convergence with basis-set size but yields relative energies (in particular, a reaction barrier) that are ca. 3.5 kcal/mol higher than the corresponding CCSD(T) values