Energetics and dynamics of H2_2 adsorbed in a nanoporous material at low temperature

Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying rotational and translational energy levels were calculated, based on the orientation and position dependent potential energy surface at the two binding sites. A consistent picture is obtained between the calculated rotational-translational transitions for different H$_2$ loadings and those measured by inelastic neutron scattering exciting the singlet to triplet (para to ortho) transition in H$_2$. The H$_2$ binding energy after zero point energy correction due to the rotational and translational motions is predicted to be $\sim$100 meV in good agreement with the experimental value of $\sim$90 meV.Comment: 5 pagers, 4 figures. added reference

Lowest thermal transmittance of an external wall under budget,material and thickness restrictions: An integer linear programming approach

[EN] This paper deals with the minimization of a building¿s external wall thermal transmittance, with theaim of improving the energy efficiency of the building. The wall¿s thermal transmittance must abide bythe current legislation, but also suit the limitations of other construction parameters, mainly budget andthickness, but also time limit, workforce, number and thickness of the layers and availability of materialsdepending on the approach.The optimization is achieved formulating an Integer Linear Programming (ILP) problem involving theparameters mentioned above. Therefore, any available ILP solver can be run to obtain the best combinationof the different materials and thicknesses for the layers, in order to minimize the thermal transmittance.This paper presents a case study of a common but representative external wall consisting of 6 layers,with more than 670,000 possible combinations of materials and their thicknesses. The study concludeswith a comparison of the lowest thermal transmittance obtained for a selection of budget and thicknesscombinations for the mentioned wall.This work was partially supported by the "Ministerio de Economia y Competitividad, Programa Estatal de Investigacion, Desarrollo e Innovacion 582 Orientada a los Retos de la Sociedad, Proyectos I+D+I 2014", Spain, under Grant TEC2014-52690-R.Soler Fernández, D.; Salandin, A.; Micó, JC. (2018). Lowest thermal transmittance of an external wall under budget,material and thickness restrictions: An integer linear programming approach. Energy and Buildings. 158:222-233. https://doi.org/10.1016/j.enbuild.2017.09.078S22223315

Comparison of band -fitting and Wannier-based model construction for WSe2

Transition metal dichalcogenide materials MX2 (M = Mo;W;X = S; Se) are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of view, Density Functional Theory simulations perform very well in these systems and are an indispensable tool to predict and complement experimental results. However, due to the time and length scales where even the most efficient DFT implementations can reach today, this methodology suffers of stringent limitations to deal with finite temperature simulations or electron-lattice coupling when studying excitation states: the unit cells required to study, for instance, systems with thermal fluctuations or large polarons would require a large computational power. Multi-scale techniques, like the recently proposed Second Principles Density Functional Theory, can go beyond these limitations but require the construction of tight-binding models for the systems under investigation. In this work, we compare two such methods to construct the bands of WSe2. In particular, we compare the result of (i) Wannier-based model construction with (ii) the band fitting method of Liu et al.,[1] where the top of the valence band and the bottom of the conduction band are modeled by three bands symmetrized to have mainly Tungsten dz2, dxy and dx2-y2character. Our results emphasize the differences between these two approaches and how band fitting model construction leads to an overestimation of the localization of the real-space basis in a tight-binding representation.J.J. and P.G.-F. acknowledge financial support from the Spanish Ministry of Economy and Competitiveness through the MINECO Grant No. FIS2015-64886-394-C5-2-P, and the Spanish Ministry of Science, Innovation and Universities through the grant No. PGC2018-096955-B-C41

The capacitated general windy routing problem with turn penalties

In this paper we present the capacitated general windy routing problem with turn penalties. This new problem subsumes many important and well-known arc and node routing problems, and it takes into account turn penalties and forbidden turns, which are crucial in many real-life applications, particularly in downtown areas and for large vehicles. We provide a way to solve this problem both optimally and heuristically by transforming it into a generalized vehicle routing problem. © 2011 Elsevier B.V. All rights reserved.This work has been partially supported by the Ministerio de Educacion y Ciencia of Spain (project TIN2008-06441-C02-01). We are also indebted to the two anonymous referees for their valuable comments.Micó Ruiz, JC.; Soler Fernández, D. (2011). The capacitated general windy routing problem with turn penalties. Operations Research Letters. 39(4):265-271. https://doi.org/10.1016/j.orl.2011.04.007S26527139

A Methodology for Modeling and Optimizing Social Systems

[EN] A system methodology for modeling and optimizing social systems is presented. It allows constructing dynamical models formulated stochastically, i.e., their results are given by confidence intervals. The models provide optimal intervention ways to reach the stated objectives. Two optimization methods are used: (1) to test strategies and scenarios and (2) to optimize with a genetic algorithm. The application case presented is a small nonformal education Spanish business. First, the model is validated in the 2008-2012 period, and subsequently, the optimal way to obtain a maximum profit in the 2013-2025 period is obtained using the two methods.Caselles, A.; Soler Fernández, D.; Sanz, MT.; Micó, JC. (2020). A Methodology for Modeling and Optimizing Social Systems. Cybernetics & Systems. 51(3):265-314. https://doi.org/10.1080/01969722.2019.1684042S265314513Caselles, A. 1993. System Decomposition and Coupling. Cybernetics and Systems: An International Journal 24 (4):305–323. doi:10.1080/01969729308961712.CASELLES, A. (1994). IMPROVEMENTS IN THE SYSTEMS-BASED MODELS GENERATOR SIGEM. Cybernetics and Systems, 25(1), 81-103. doi:10.1080/01969729408902317Caselles, A., Soler, D., Sanz, M. T., & Micó, J. C. (2014). SIMULATING DEMOGRAPHY AND HUMAN DEVELOPMENT DYNAMICS. Cybernetics and Systems, 45(6), 465-485. doi:10.1080/01969722.2014.929347Djidjeli, K., Price, W. G., Temarel, P., & Twizell, E. H. (1998). Partially implicit schemes for the numerical solutions of some non-linear differential equations. Applied Mathematics and Computation, 96(2-3), 177-207. doi:10.1016/s0096-3003(97)10133-3Gutiérrez, M. M. and H. P. Leone. 2012. DE2M: An environment for developing distributed and executable enterprise models. Advances in Engineering Software 47:80–103. doi:10.1016/j.advengsoft.2011.12.002.SANZ, M. T., MICÓ, J. C., CASELLES, A., & SOLER, D. (2014). A Stochastic Model for Population and Well-Being Dynamics. The Journal of Mathematical Sociology, 38(2), 75-94. doi:10.1080/0022250x.2011.629064Sanz, M. T., Caselles, A., Micó, J. C., & Soler, D. (2016). Including an environmental quality index in a demographic model. International Journal of Global Warming, 9(3), 362. doi:10.1504/ijgw.2016.075448Shannon, R., & Johannes, J. D. (1976). Systems Simulation: The Art and Science. IEEE Transactions on Systems, Man, and Cybernetics, SMC-6(10), 723-724. doi:10.1109/tsmc.1976.430943

A resonant spin lifetime transistor

We present a device concept for a spintronictransistor based on the spin relaxation properties a two-dimensional electron gas(2DEG). The device design is very similar to that of the Datta and Das spin transistor. However, our proposed device works in the diffusive regime rather than in the ballistic regime. This eases lithographical and processing requirements. The switching action is achieved through the biasing of a gate contact, which controls the lifetime of spins injected into the 2DEG from a ferromagnetic emitter, thus allowing the traveling spins to be either aligned with a ferromagnetic collector or randomizing them before collection. The device configuration can easily be turned into a memory and a readout head for magnetically stored information

Dynamics of the general factor of personality: A predictor mathematical tool of alcohol misuse

[EN] There are few studies developed about the general factor of personality (GFP) dynamics. This paper uses a dynamical mathematical model, the response model, to predict the short-term effects of a dose of alcohol on GFP and reports the results of an alcohol intake experiment. The GFP dynamical mechanism of change is based on the unique trait personality theory (UTPT). This theory proposes the existence of GFP, which occupies the apex of the hierarchy of personality. An experiment with 37 volunteers was performed. All the participants completed The five-adjective scale of the general factor of personality (GFP-FAS) in trait-format (GFP-T) and state-format (GFP-S) before alcohol consumption. The participants in the experimental group (28) received 26.51 g of alcohol and a slight food, while the participants in the control group (9) just received the food. Every participant filled the GFP-S each 7 minutes. The results show that GFP is modified by a single dose of alcohol: both the high scores of GFP-T and the high scores of GFP-S explain the most part of the alcohol impact. Moreover, they prove that the response model calibration to the GFP-S scores reproduces the biphasic GFP dynamics as a consequence of an alcohol dose intake described by the literature. In fact, the results also demonstrate that the response model provides the UTPT prediction: the high scores of GFP-T predict a stronger stimulant-like effect and a stronger inhibitor effect. Thus, the response model is a useful mathematical tool to predict those individuals inclined to the alcohol misuse.Amigó, S.; Caselles, A.; Micó, JC.; Sanz, MT.; Soler Fernández, D. (2020). Dynamics of the general factor of personality: A predictor mathematical tool of alcohol misuse. Mathematical Methods in the Applied Sciences. 43(14):8116-8135. https://doi.org/10.1002/mma.6218S811681354314Malouff, J. M., Thorsteinsson, E. B., Rooke, S. E., & Schutte, N. S. (2007). Alcohol Involvement and the Five-Factor Model of Personality: A Meta-Analysis. Journal of Drug Education, 37(3), 277-294. doi:10.2190/de.37.3.dSher, K. J., & Trull, T. J. (1994). Personality and disinhibitory psychopathology: Alcoholism and antisocial personality disorder. Journal of Abnormal Psychology, 103(1), 92-102. doi:10.1037/0021-843x.103.1.92Koob, G. F., & Weiss, F. (1990). Pharmacology of drug self-administration. Alcohol, 7(3), 193-197. doi:10.1016/0741-8329(90)90004-vStewart, J., de Wit, H., & Eikelboom, R. (1984). Role of unconditioned and conditioned drug effects in the self-administration of opiates and stimulants. Psychological Review, 91(2), 251-268. doi:10.1037/0033-295x.91.2.251AmigóS.La teoría del rasgo único de personalidad. Hacia una teoría unificada del cerebro y la conducta (The unique‐trait personality theory. Towards a unified theory of brain and conduct). Ed. Universitat Politècnica de València 2005.Amigó, S., Caselles, A., & Micó, J. C. (2010). General Factor of Personality Questionnaire (GFPQ): Only one Factor to Understand Personality? The Spanish journal of psychology, 13(1), 5-17. doi:10.1017/s1138741600003644Erdle, S., Irwing, P., Rushton, J. P., & Park, J. (2010). The General Factor of Personality and its relation to Self-Esteem in 628,640 Internet respondents. Personality and Individual Differences, 48(3), 343-346. doi:10.1016/j.paid.2009.09.004Musek, J. (2007). A general factor of personality: Evidence for the Big One in the five-factor model. Journal of Research in Personality, 41(6), 1213-1233. doi:10.1016/j.jrp.2007.02.003Rushton, J. P., Bons, T. A., & Hur, Y.-M. (2008). The genetics and evolution of the general factor of personality. Journal of Research in Personality, 42(5), 1173-1185. doi:10.1016/j.jrp.2008.03.002Rushton, J. P., & Irwing, P. (2008). A General Factor of Personality (GFP) from two meta-analyses of the Big Five: and. Personality and Individual Differences, 45(7), 679-683. doi:10.1016/j.paid.2008.07.015Rushton, J. P., & Irwing, P. (2009). A general factor of personality in the Comrey Personality Scales, the Minnesota Multiphasic Personality Inventory-2, and the Multicultural Personality Questionnaire. Personality and Individual Differences, 46(4), 437-442. doi:10.1016/j.paid.2008.11.015Rushton, J. P., & Irwing, P. (2009). A General Factor of Personality (GFP) from the Multidimensional Personality Questionnaire. Personality and Individual Differences, 47(6), 571-576. doi:10.1016/j.paid.2009.05.011Schermer, J. A., & Vernon, P. A. (2010). The correlation between general intelligence (g), a general factor of personality (GFP), and social desirability. Personality and Individual Differences, 48(2), 187-189. doi:10.1016/j.paid.2009.10.003Van der Linden, D., Figueredo, A. J., de Leeuw, R. N. H., Scholte, R. H. J., & Engels, R. C. M. E. (2012). The General Factor of Personality (GFP) and parental support: testing a prediction from Life History Theory. Evolution and Human Behavior, 33(5), 537-546. doi:10.1016/j.evolhumbehav.2012.01.007Van der Linden, D., Tsaousis, I., & Petrides, K. V. (2012). Overlap between General Factors of Personality in the Big Five, Giant Three, and trait emotional intelligence. Personality and Individual Differences, 53(3), 175-179. doi:10.1016/j.paid.2012.03.001Veselka, L., Schermer, J. A., Petrides, K. V., Cherkas, L. F., Spector, T. D., & Vernon, P. A. (2009). A General Factor of Personality: Evidence from the HEXACO Model and a Measure of Trait Emotional Intelligence. Twin Research and Human Genetics, 12(5), 420-424. doi:10.1375/twin.12.5.420Caselles, A., Micó, J. C., & Amigó, S. (2010). Cocaine addiction and personality: A mathematical model. British Journal of Mathematical and Statistical Psychology, 63(2), 449-480. doi:10.1348/000711009x470768AmigóS MicóJC CasellesA.Adjective scale of the unique personality trait: measure of personality as an overall and complete system. Proc. 7th Congr. Eur. Syst. Union Lisboa;2008.Amigó, S., Caselles, A., & Micó, J. C. (2013). Self-Regulation Therapy to Reproduce Drug Effects:A Suggestion Technique to Change Personality and theDRD3Gene Expression. International Journal of Clinical and Experimental Hypnosis, 61(3), 282-304. doi:10.1080/00207144.2013.784094Micó, J. C., Amigó, S., & Caselles, A. (2012). Changing the General Factor of Personality and the c-fos Gene Expression with Methylphenidate and Self-Regulation Therapy. The Spanish journal of psychology, 15(2), 850-867. doi:10.5209/rev_sjop.2012.v15.n2.38896Micó, J. C., Caselles, A., Amigó, S., Cotolí, A., & Sanz, M. T. (2013). A Mathematical Approach to the Body-Mind Problem from a System Personality Theory (A Systems Approach to the Body-Mind Problem). Systems Research and Behavioral Science, 30(6), 735-749. doi:10.1002/sres.2241Caselles, A., Micó, J. C., & Amigó, S. (2011). Dynamics of the General Factor of Personality in Response to a Single Dose of Caffeine. The Spanish journal of psychology, 14(2), 675-692. doi:10.5209/rev_sjop.2011.v14.n2.16Micó, J. C., Amigó, S., & Caselles, A. (2014). From the Big Five to the General Factor of Personality: a Dynamic Approach. The Spanish Journal of Psychology, 17. doi:10.1017/sjp.2014.71Grossberg, S. (2000). The imbalanced brain: from normal behavior to schizophrenia. Biological Psychiatry, 48(2), 81-98. doi:10.1016/s0006-3223(00)00903-3Newlin, D. B., & Thomson, J. B. (1990). Alcohol challenge with sons of alcoholics: A critical review and analysis. Psychological Bulletin, 108(3), 383-402. doi:10.1037/0033-2909.108.3.383Martin, C. S., Earleywine, M., Musty, R. E., Perrine, M. W., & Swift, R. M. (1993). Development and Validation of the Biphasic Alcohol Effects Scale. Alcoholism: Clinical and Experimental Research, 17(1), 140-146. doi:10.1111/j.1530-0277.1993.tb00739.xRueger, S. Y., McNamara, P. J., & King, A. C. (2009). Expanding the Utility of the Biphasic Alcohol Effects Scale (BAES) and Initial Psychometric Support for the Brief-BAES (B-BAES). Alcoholism: Clinical and Experimental Research, 33(5), 916-924. doi:10.1111/j.1530-0277.2009.00914.xRueger, S. Y., & King, A. C. (2012). Validation of the Brief Biphasic Alcohol Effects Scale (B-BAES). Alcoholism: Clinical and Experimental Research, 37(3), 470-476. doi:10.1111/j.1530-0277.2012.01941.xDavidson, D., Hutchison, K., Dagon, C., & Swift, R. (2002). Assessing the stimulant effects of alcohol in humans. Pharmacology Biochemistry and Behavior, 72(1-2), 151-156. doi:10.1016/s0091-3057(01)00758-4Chutuape, M. A. D., & De Wit, H. (1994). Relationship between subjective effects and drug preferences: ethanol and diazepam. Drug and Alcohol Dependence, 34(3), 243-251. doi:10.1016/0376-8716(94)90163-5Wit, H., Uhlenhuth, E. H., Pierri, J., & Johanson, C. E. (1987). Individual Differences in Behavioral and Subjective Responses to Alcohol. Alcoholism: Clinical and Experimental Research, 11(1), 52-59. doi:10.1111/j.1530-0277.1987.tb01263.xDe Wit, H., Pierri, J., & Johanson, C. E. (1989). Assessing pentobarbital preference in normal volunteers using a cumulative dosing procedure. Psychopharmacology, 99(3), 416-421. doi:10.1007/bf00445569Duka, T., Stephens, D. N., Russell, C., & Tasker, R. (1998). Discriminative stimulus properties of low doses of ethanol in humans. Psychopharmacology, 136(4), 379-389. doi:10.1007/s002130050581Wise, R. A., & Bozarth, M. A. (1987). A psychomotor stimulant theory of addiction. Psychological Review, 94(4), 469-492. doi:10.1037/0033-295x.94.4.469Holdstock, L., King, A. C., & Wit, H. (2000). Subjective and Objective Responses to Ethanol in Moderate/Heavy and Light Social Drinkers. Alcoholism: Clinical and Experimental Research, 24(6), 789-794. doi:10.1111/j.1530-0277.2000.tb02057.xHittner, J. B., & Swickert, R. (2006). Sensation seeking and alcohol use: A meta-analytic review. Addictive Behaviors, 31(8), 1383-1401. doi:10.1016/j.addbeh.2005.11.004Ray, L. A., McGeary, J., Marshall, E., & Hutchison, K. E. (2006). Risk factors for alcohol misuse: Examining heart rate reactivity to alcohol, alcohol sensitivity, and personality constructs. Addictive Behaviors, 31(11), 1959-1973. doi:10.1016/j.addbeh.2006.01.010Fillmore, M. T., Ostling, E. W., Martin, C. A., & Kelly, T. H. (2009). Acute effects of alcohol on inhibitory control and information processing in high and low sensation-seekers. Drug and Alcohol Dependence, 100(1-2), 91-99. doi:10.1016/j.drugalcdep.2008.09.007Fillmore, M. T. (2001). Cognitive preoccupation with alcohol and binge drinking in college students: Alcohol-induced priming of the motivation to drink. Psychology of Addictive Behaviors, 15(4), 325-332. doi:10.1037/0893-164x.15.4.325Fillmore, M. I., & Rush, C. R. (2001). Alcohol effects on inhibitory and activational response strategies in the acquisition of alcohol and other reinforcers: priming the motivation to drink. Journal of Studies on Alcohol, 62(5), 646-656. doi:10.15288/jsa.2001.62.646De Wit, H. (1996). Priming effects with drugs and other reinforcers. Experimental and Clinical Psychopharmacology, 4(1), 5-10. doi:10.1037/1064-1297.4.1.5Ludwig, A. M. (1974). The First Drink. Archives of General Psychiatry, 30(4), 539. doi:10.1001/archpsyc.1974.01760100093015Giacobbe, A., Mulone, G., Straughan, B., & Wang, W. (2017). Modelling drinking with information. Mathematical Methods in the Applied Sciences, 40(12), 4400-4411. doi:10.1002/mma.4312https://visualstudio.microsoft.com/ (accessed 17.10.18).http://www.wolfram.com/mathematica/ (accessed 17.10.18).Schrieks, I. C., Stafleu, A., Kallen, V. L., Grootjen, M., Witkamp, R. F., & Hendriks, H. F. J. (2014). The Biphasic Effects of Moderate Alcohol Consumption with a Meal on Ambiance-Induced Mood and Autonomic Nervous System Balance: A Randomized Crossover Trial. PLoS ONE, 9(1), e86199. doi:10.1371/journal.pone.008619

Designing rigid carbon foams

We use ab initio density functional calculations to study the stability, elastic properties and electronic structure of sp2 carbon minimal surfaces with negative Gaussian curvature, called schwarzites. We focus on two systems with cubic unit cells containing 152 and 200 carbon atoms, which are metallic and very rigid. The porous schwarzite structure allows for efficient and reversible doping by electron donors and acceptors, making it a promising candidate for the next generation of alkali ion batteries. We identify schwarzite structures that act as arrays of interconnected quantum spin dots or become magnetic when doped. We introduce two interpenetrating schwarzite structures that may find their use as the ultimate super-capacitor.Comment: 6 pages, 5 figure

Ab initio energetics and kinetics study of H2 and CH4 in the SI clathrate hydrate

We present ab initio results at the density functional theory level for the energetics and kinetics of H2 and CH4 in the SI clathrate hydrate. Our results complement a recent article by some of the authors [G.Román-Pérez et.al., Phys.Rev.Lett. 105, 145901 (2010)] in that we show additional results of the energy landscape of H2 and CH 4 in the various cages of the host material, as well as further results for energy barriers for all possible diffusion paths of H2 and CH4 through the water framework. We also report structural data of the low-pressure phase SI and the higher-pressure phases SII and S