First-order molecular descriptors for molecular steric similarity

En aquest treball s'analitza la contribució estèrica de les molècules a les seves propietats químiques i físiques, mitjançant l'avaluació del seu volum i de la seva mesura de semblança, a partir d'ara definits com a descriptors moleculars de primer ordre. La difeèsncia entre aquests dos conceptes ha estat aclarida: mentre que el volum és la magnitud de l'espai que ocupa la molècula com a entitat global, la mesura de semblança ens dóna una idea de com està distribuïda la densitat electrònica al llarg d'aquest volum, i reflecteix més les diferències locals existents. L'ús de diverses aproximacions per a l'obtenció d'ambdós valors ha estat analitzat sobre diferents classes d'isòmers

GNSS signal detection based on first-order absolute statistics

Aquest projecte es centra principalment en el detector no coherent d’un GPS. Per tal de caracteritzar el procés de detecció d’un receptor, es necessita conèixer l’estadística implicada. Pel cas dels detectors no coherents convencionals, l’estadística de segon ordre intervé plenament. Les prestacions que ens dóna l’estadística de segon ordre, plasmada en la ROC, són prou bons tot i que en diferents situacions poden no ser els millors. Aquest projecte intenta reproduir el procés de detecció mitjançant l’estadística de primer ordre com a alternativa a la ja coneguda i implementada estadística de segon ordre. Per tal d’aconseguir-ho, s’usen expressions basades en el Teorema Central del Límit i de les sèries Edgeworth com a bones aproximacions. Finalment, tant l’estadística convencional com l’estadística proposada són comparades, en termes de la ROC, per tal de determinar quin detector no coherent ofereix millor prestacions en cada situació.

Linear least squares estimation of the first order moving average parameter

We propose an iterative procedure to minimize the sum of squares function which avoids the nonlinear nature of estimating the first order moving average parameter and provides a closed form of the estimator. The asymptotic properties of the method are discussed and the consistency of the linear least squares estimator is proved for the invertible case. We perform various Monte Carlo experiments in order to compare the sample properties of the linear least squares estimator with its nonlinear counterpart for the conditional and unconditional cases. Some examples are also discussed

Diffusionless first-order phase transitions in systems with frozen configurational degrees of freedom

We consider systems that can be described in terms of two kinds of degree of freedom. The corresponding ordering modes may, under certain conditions, be coupled to each other. We may thus assume that the primary ordering mode gives rise to a diffusionless first-order phase transition. The change of its thermodynamic properties as a function of the secondary-ordering-mode state is then analyzed. Two specific examples are discussed. First, we study a three-state Potts model in a binary system. Using mean-field techniques, we obtain the phase diagram and different properties of the system as a function of the distribution of atoms on the different lattice sites. In the second case, the properties of a displacive structural phase transition of martensitic type in a binary alloy are studied as a function of atomic order. Because of the directional character of the martensitic-transition mechanism, we find only a very weak dependence of the entropy on atomic order. Experimental results are found to be in quite good agreement with theoretical predictions.

Avalanches in a fluctuationless first-order phase transition in a random-bond Ising model

We study the behavior of the random-bond Ising model at zero temperature by numerical simulations for a variable amount of disorder. The model is an example of systems exhibiting a fluctuationless first-order phase transition similar to some field-induced phase transitions in ferromagnetic systems and the martensitic phase transition appearing in a number of metallic alloys. We focus on the study of the hysteresis cycles appearing when the external field is swept from positive to negative values. By using a finite-size scaling hypothesis, we analyze the disorder-induced phase transition between the phase exhibiting a discontinuity in the hysteresis cycle and the phase with the continuous hysteresis cycle. Critical exponents characterizing the transition are obtained. We also analyze the size and duration distributions of the magnetization jumps (avalanches).

Driving rate effects in avalanche-mediated first-order phase transitions

We study the driving-rate and temperature dependence of the power-law exponents that characterize the avalanche distribution in first-order phase transitions. Measurements of acoustic emission in structural transitions in Cu-Zn-Al and Cu-Al-Ni are presented. We show how the observed behavior emerges within a general framework of competing time scales of avalanche relaxation, driving rate, and thermal fluctuations. We confirm our findings by numerical simulations of a prototype model.

Sequential partitioning: an alternative to understanding size distributions of avalanches in first-order phase transitions

We study the problem of the partition of a system of initial size V into a sequence of fragments s1,s2,s3 . . . . By assuming a scaling hypothesis for the probability p(s;V) of obtaining a fragment of a given size, we deduce that the final distribution of fragment sizes exhibits power-law behavior. This minimal model is useful to understanding the distribution of avalanche sizes in first-order phase transitions at low temperatures.

Linear least squares estimation of the first order moving average parameter

We propose an iterative procedure to minimize the sum of squares function which avoids the nonlinear nature of estimating the first order moving average parameter and provides a closed form of the estimator. The asymptotic properties of the method are discussed and the consistency of the linear least squares estimator is proved for the invertible case. We perform various Monte Carlo experiments in order to compare the sample properties of the linear least squares estimator with its nonlinear counterpart for the conditional and unconditional cases. Some examples are also discussed

Metastability and front propagation in the first-order optical Fréedericksz transition

A general dynamical model for the first-order optical Fréedericksz transition incorporating spatial transverse inhomogeneities and hydrodynamic effects is discussed in the framework of a time-dependent Ginzburg-Landau model. The motion of an interface between two coexisting states with different director orientations is considered. A uniformly translating front solution of the dynamical equations for the motion of that interface is described.

Adding similarity-based reasoning capabilities to a Horn fragment of possibilistic logic with fuzzy constants

PLFC is a first-order possibilistic logic dealing with fuzzy constants and fuzzily restricted quantifiers. The refutation proof method in PLFC is mainly based on a generalized resolution rule which allows an implicit graded unification among fuzzy constants. However, unification for precise object constants is classical. In order to use PLFC for similarity-based reasoning, in this paper we extend a Horn-rule sublogic of PLFC with similarity-based unification of object constants. The Horn-rule sublogic of PLFC we consider deals only with disjunctive fuzzy constants and it is equipped with a simple and efficient version of PLFC proof method. At the semantic level, it is extended by equipping each sort with a fuzzy similarity relation, and at the syntactic level, by fuzzily “enlarging” each non-fuzzy object constant in the antecedent of a Horn-rule by means of a fuzzy similarity relation.

Sharpened lower bounds for cut elimination

We present sharpened lower bounds on the size of cut free proofs for first-order logic. Prior lower bounds for eliminating cuts from a proof established superexponential lower bounds as a stack of exponentials, with the height of the stack proportional to the maximum depth d of the formulas in the original proof. Our new lower bounds remove the constant of proportionality, giving an exponential stack of height equal to d − O(1). The proof method is based on more efficiently expressing the Gentzen-Solovay cut formulas as low depth formulas.

An Efficient Nominal Unification Algorithm

Nominal Unification is an extension of first-order unification where terms can contain binders and unification is performed modulo α equivalence. Here we prove that the existence of nominal unifiers can be decided in quadratic time. First, we linearly-reduce nominal unification problems to a sequence of freshness and equalities between atoms, modulo a permutation, using ideas as Paterson and Wegman for first-order unification. Second, we prove that solvability of these reduced problems may be checked in quadràtic time. Finally, we point out how using ideas of Brown and Tarjan for unbalanced merging, we could solve these reduced problems more efficiently