A new electron-methanol molecule pseudopotential and its application for the solvated electron in methanol

A new electron–methanol molecule pseudopotential is developed and tested in the present paper. The formal development of the potential is based on quantum mechanical calculations on the electron-methanol molecule model in the static exchange approximation. The computational model includes a steep confining potential that keeps the otherwise unbound excess electron in the vicinity of the methanol molecule. Using the Phillips-Kleinman theorem we introduce a smooth pseudo-wave function of the excess electron with the exact eigenenergy and correct asymptotic behavior. The non-local potential energy operator of the model Hamiltonian is then replaced to a local potential that reproduces the ground-state properties of the excess electron satisfactorily. The pseudopotential is then optimized in an analytically simple functional form to fit this approximate local potential in conjunction with the point charges and the geometry of a classical, all-site methanol-methanol interaction potential. Of the adjustable parameters, the parameters for the carbon and the methyl hydrogen atoms are optimized, while those for the oxygen and the hydroxyl hydrogen are taken from a previous electron-water molecule pseudopotential. A polarization term is added to the potential a posteriori. The polarization parameters are chosen to reproduce the experimental position of the optical absorption spectrum of an excess electron in mixed quantum-classical molecular dynamics simulations. The energetic, structural and spectroscopic properties of the solvated electron in a methanol bath are simulated at 300 K, and compared to previous solvated electron simulations and available experimental data

Quantum-Classical Simulation of Electron Localization in Negatively Charged Methanol Clusters

A series of quantum molecular dynamics simulations have been performed to investigate the energetic, structural, dynamic and spectroscopic properties of methanol cluster anions, [(CH3OH)n]– , (n = 50 – 500). Consistent with the inference from photo-electron imaging experiments, we find two main localization modes of the excess electron in equilibrated methanol clusters at ~200 K. The two different localization patterns have strikingly different physical properties, consistent with experimental observations, and are manifest in comparable cluster sizes to those observed. Smaller clusters (n≤128) tend to localize the electron in very weakly bound, diffuse electronic states on the surface of the cluster, while in larger ones the electron is stabilized in solvent cavities, in compact interior-bound states. The interior states exhibit properties that largely resemble and smoothly extrapolate to those simulated for a solvated electron in bulk methanol. The surface electronic states of methanol cluster anions are significantly more weakly bound than the surface states of the anionic water clusters. The key source of the difference is the lack of stabilizing free hydroxyl groups on a relaxed methanol cluster surface. We also provide a mechanistic picture that illustrates the essential role of the interactions of the excess electron with the hydroxyl groups in the dynamic process of excess electron transition from surface-bound states to interior-bound states

Analysis Of Localization Sites for An Excess Electron In Neutral Methanol Clusters Using Approximate Pseudopotential Quantum-Mechanical Calculations

We have used a recently developed electron–methanol molecule pseudopotential in approximate quantum mechanical calculations to evaluate and statistically analyze the physical properties of an excess electron in the field of equilibrated neutral methanol clusters ((CH3OH)n , n = 50 – 500). The methanol clusters were generated in classical molecular dynamics simulations at nominal 100 K and 200 K temperatures. Topological analysis of the neutral clusters indicates that methyl groups cover the surface of the clusters almost exclusively, while the associated hydroxyl groups point inside. Since the initial neutral clusters are lacking polarity on the surface and compact inside, the excess electron can barely attach to these structures. Nevertheless, most of the investigated cluster configurations do support weakly stabilized cluster anion states. We find that similarly to water clusters, the pre-existing instantaneous dipole moment of the neutral clusters binds the electron. The localizing electrons occupy diffuse, weakly bound surface states that largely engulf the cluster although their centers are located outside the cluster molecular frame. The initial localization of the excess electron is reflected in its larger radius compared to water due to the lack of free OH hydrogens on the cluster surface. The stabilization of the excess electron increases, while the radius decreases monotonically as the clusters grow in size. Stable, interior bound states of the excess electron are not observed to form neither in finite size methanol clusters nor in the equilibrium bulk

Anomalous segregation dynamics of self-propelled particles

A number of novel experimental and theoretical results have recently been obtained on active soft matter, demonstrating the various interesting universal and anomalous features of this kind of driven systems. Here we consider a fundamental but still unexplored aspect of the patterns arising in the system of actively moving units, i.e., their segregation taking place when two kinds of them with different adhesive properties are present. The process of segregation is studied by a model made of self-propelled particles such that the particles have a tendency to adhere only to those which are of the same kind. The calculations corresponding to the related differential equations can be made in parallel, thus a powerful GPU card allows large scale simulations. We find that the segregation kinetics is very different from the non-driven counterparts and is described by the new scaling exponents $z\simeq 1$ and $z\simeq 0.8$ for the 1:1 and the non-equal ratio of the two constituents, respectively. Our results are in agreement with a recent observation of segregating tissue cells \emph{in vitro}

La Bibliografía Científica de Fernando de Buen.

Si bien existen varios ensayos biográficos que enfocan diferentes momentos de su vida (ANÓNIMO, 1963, BAHAMONDE, 1962, LÓPEZ et al., 2015, NION, 2015, PEQUEÑO, 2015, SÁNCHEZ CARRILLO, 2001), hasta donde tenemos conocimiento, no se ha publicado aún una bibliografía completa de la obra del Dr. FERNANDO DE BUEN Y LOZANO (Fig. de tapa). Bibliografías parciales se encuentran, entre otros, en los autores arriba citados. Aquí nos atrevemos a hacer el intento, aunque en forma defectuosa, ya que muchas de sus publicaciones no las hemos podido consultar directamente (se señalan con un asterisco, *). En parte nos hemos basado en una compilación hecha por el propio DE BUEN, que abarca los años 1915 a 1949 (Fig. 1), aunque no siempre con los datos necesarios para una completa información sobre la publicación; en lo posible intentamos complementarla. En sus casi cincuenta años de actividad científica, llegó a producir casi 300 títulos, de variado contenido, aunque siempre relacionados con el medio acuático, sea marino o dulceacuícola. Esta producción se puede dividir en cuatro períodos, que comienza con su etapa española, europea y africana (marroquí), entre 1915 y 1937, durante la cual publicó más de 140 títulos. Como consecuencia de la Guerra Civil Española, en 1939 se radica en México, donde permanece desde el 12 de Julio de 1939 hasta Noviembre 1946, país al que regresa entre 1953 y 1957. Durante este período escribe unos 70 artículos. Entre esas dos etapas mexicanas, estuvo brevemente radicado en el Uruguay, desde el 26 de Noviembre de 1946 hasta 1953, sin duda la etapa de menor producción científica, con una docena trabajos. A ésta sigue el último período de su vida, en Chile (Fig. 2), la que lamentablemente termina trágicamente, en 1962. Durante este período publica más de 60 publicaciones, de los cuales, aparentemente, seis quedan inéditas. Cabe señalar que durante estas tres etapas de exilio americano, si bien sus publicaciones están mayoritariamente relacionadas con el país de residencia, hay algunas excepciones. Preivo a estas estadías en América, hay que mencionar tres europeas, fuera de España, a saber: en el Museo Oceanográfico de Mónaco (1919), en el Instituto Centrale di Biologia Marina, Messina, Italia (1919), y en el Laboratorio Arago, Banyuls sur Mer, Francia (1939). En general, puede considerarse que FERNANDO DE BUEN fue un investigador solitario, ya que solamente seis, de sus casi 300 trabajos, fueron publicados en colaboración: dos con su hermano SADÍ DE BUEN (#31 y 32), dos con F. FRADE (#115 y 116), y dos con MANUEL ZOZAYA (#162 y 176). En su obra científica hemos podido identificar la descripción original de 12 géneros, 9 subgéneros, 54 especies y 11 subespecies, como se indican en la Tabla I

The Role of Gender in Social Network Organization

The digital traces we leave behind when engaging with the modern world offer an interesting lens through which we study behavioral patterns as expression of gender. Although gender differentiation has been observed in a number of settings, the majority of studies focus on a single data stream in isolation. Here we use a dataset of high resolution data collected using mobile phones, as well as detailed questionnaires, to study gender differences in a large cohort. We consider mobility behavior and individual personality traits among a group of more than $800$ university students. We also investigate interactions among them expressed via person-to-person contacts, interactions on online social networks, and telecommunication. Thus, we are able to study the differences between male and female behavior captured through a multitude of channels for a single cohort. We find that while the two genders are similar in a number of aspects, there are robust deviations that include multiple facets of social interactions, suggesting the existence of inherent behavioral differences. Finally, we quantify how aspects of an individual's characteristics and social behavior reveals their gender by posing it as a classification problem. We ask: How well can we distinguish between male and female study participants based on behavior alone? Which behavioral features are most predictive