SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
http://hdl.handle.net/2117/394
Mon, 16 Oct 2017 21:08:38 GMT2017-10-16T21:08:38ZLepton flavor changing Higgs decays in the littlest Higgs model with T-parity
http://hdl.handle.net/2117/108150
Lepton flavor changing Higgs decays in the littlest Higgs model with T-parity
del Aguila Jiménez, Francisco; Ametller Congost, Lluís; Illana, José Ignacio; Santiago, Jose; Talavera, Pere; Vega-Morales, Roberto
We calculate loop induced lepton flavor violating Higgs decays in the Littlest
Higgs model with T-parity. We find that a finite amplitude is obtained only when all
contributions from the T-odd lepton sector are included. This is in contrast to lepton fla-
vor violating processes mediated by gauge bosons where the partners of the right-handed
mirror leptons can be decoupled from the spectrum. These partners are necessary to can-
cel the divergence in the Higgs mass introduced by the mirror leptons but are otherwise
unnecessary and assumed to be decoupled in previous phenomenological studies. Further-
more, as we emphasize, including the partner leptons in the spectrum also introduces a
new source of lepton flavor violation via their couplings to the physical pseudo-Goldstone
electroweak triplet scalar. Although this extra source also affects lepton flavor changing
gauge transitions, it decouples from these amplitudes in the limit of heavy mass for the
partner leptons. We find that the corresponding Higgs branching ratio into taus and muons
can be as large as ~ 0.2 × 10 -6 for T-odd masses of the order a few TeV, a demanding
challenge even for the high luminosity LHC.
Fri, 29 Sep 2017 09:56:05 GMThttp://hdl.handle.net/2117/1081502017-09-29T09:56:05Zdel Aguila Jiménez, FranciscoAmetller Congost, LluísIllana, José IgnacioSantiago, JoseTalavera, PereVega-Morales, RobertoWe calculate loop induced lepton flavor violating Higgs decays in the Littlest
Higgs model with T-parity. We find that a finite amplitude is obtained only when all
contributions from the T-odd lepton sector are included. This is in contrast to lepton fla-
vor violating processes mediated by gauge bosons where the partners of the right-handed
mirror leptons can be decoupled from the spectrum. These partners are necessary to can-
cel the divergence in the Higgs mass introduced by the mirror leptons but are otherwise
unnecessary and assumed to be decoupled in previous phenomenological studies. Further-
more, as we emphasize, including the partner leptons in the spectrum also introduces a
new source of lepton flavor violation via their couplings to the physical pseudo-Goldstone
electroweak triplet scalar. Although this extra source also affects lepton flavor changing
gauge transitions, it decouples from these amplitudes in the limit of heavy mass for the
partner leptons. We find that the corresponding Higgs branching ratio into taus and muons
can be as large as ~ 0.2 × 10 -6 for T-odd masses of the order a few TeV, a demanding
challenge even for the high luminosity LHC.Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water
http://hdl.handle.net/2117/108130
Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water
Skarmoutsos, Ioannis; Guàrdia Manuel, Elvira; Samios, Jannis
The contribution of hydrogen bonding interactions to the formation of local density inhomogeneities in supercritical water at near-critical conditions has been extensively studied by means of molecular dynamics simulations. The results obtained have revealed the strong effect of water molecules forming one and two hydrogen bonds on the determination of the local density augmentation in the fluid. The local structural order has also been studied in terms of the trigonal and tetrahedral order parameters, revealing the correlation between local orientational order and hydrogen bonding. The dynamics of the structural order parameters exhibit similarities with local density ones. The local structural analysis performed in terms of nearest neighbors around the individual molecules provides additional significant evidence about the existence of a liquid-like to gas-like structural transition in supercritical water at the density range close to 0.2 ¿c, further supporting previous suggestions based on the interpretation of experimental thermodynamic data.
Thu, 28 Sep 2017 18:17:02 GMThttp://hdl.handle.net/2117/1081302017-09-28T18:17:02ZSkarmoutsos, IoannisGuàrdia Manuel, ElviraSamios, JannisThe contribution of hydrogen bonding interactions to the formation of local density inhomogeneities in supercritical water at near-critical conditions has been extensively studied by means of molecular dynamics simulations. The results obtained have revealed the strong effect of water molecules forming one and two hydrogen bonds on the determination of the local density augmentation in the fluid. The local structural order has also been studied in terms of the trigonal and tetrahedral order parameters, revealing the correlation between local orientational order and hydrogen bonding. The dynamics of the structural order parameters exhibit similarities with local density ones. The local structural analysis performed in terms of nearest neighbors around the individual molecules provides additional significant evidence about the existence of a liquid-like to gas-like structural transition in supercritical water at the density range close to 0.2 ¿c, further supporting previous suggestions based on the interpretation of experimental thermodynamic data.Optical lattices as a tool to study defect-induced superfluidity
http://hdl.handle.net/2117/108074
Optical lattices as a tool to study defect-induced superfluidity
Astrakharchik, Grigori; Krutitsky, K.V.; Lewenstein, Maciej; Mazzanti Castrillejo, Fernando Pablo; Boronat Medico, Jordi
We study the superfluid response, the energetic and structural properties of a one-dimensional ultracold Bose gas in an optical lattice of arbitrary strength. We use the Bose-Fermi mapping in the limit of infinitely large repulsive interaction and the diffusion Monte Carlo method in the case of finite interaction. For slightly incommensurate fillings we find a superfluid behavior, which is discussed in terms of vacancies and interstitials. It is shown that both the excitation spectrum and static structure factor are different for the cases of microscopic and macroscopic fractions of defects. This system provides an extremely well-controlled model for studying defect-induced superfluidity.
Wed, 27 Sep 2017 16:45:13 GMThttp://hdl.handle.net/2117/1080742017-09-27T16:45:13ZAstrakharchik, GrigoriKrutitsky, K.V.Lewenstein, MaciejMazzanti Castrillejo, Fernando PabloBoronat Medico, JordiWe study the superfluid response, the energetic and structural properties of a one-dimensional ultracold Bose gas in an optical lattice of arbitrary strength. We use the Bose-Fermi mapping in the limit of infinitely large repulsive interaction and the diffusion Monte Carlo method in the case of finite interaction. For slightly incommensurate fillings we find a superfluid behavior, which is discussed in terms of vacancies and interstitials. It is shown that both the excitation spectrum and static structure factor are different for the cases of microscopic and macroscopic fractions of defects. This system provides an extremely well-controlled model for studying defect-induced superfluidity.Thermodynamic behavior of a one-dimensional Bose gas at low temperature
http://hdl.handle.net/2117/108073
Thermodynamic behavior of a one-dimensional Bose gas at low temperature
de Rosi, Giulia; Astrakharchik, Grigori; Stringari, Sandro
We show that the chemical potential of a one-dimensional (1D) interacting Bose gas exhibits a nonmonotonic temperature dependence which is peculiar of superfluids. The effect is a direct consequence of the phononic nature of the excitation spectrum at large wavelengths exhibited by 1D Bose gases. For low temperatures T, we demonstrate that the coefficient in T^2 expansion of the chemical potential is entirely defined by the zero-temperature density dependence of the sound velocity. We calculate that coefficient along the crossover between the Bogoliubov weakly interacting gas and the Tonks-Girardeau gas of impenetrable bosons. Analytic expansions are provided in the asymptotic regimes. The theoretical predictions along the crossover are confirmed by comparison with the exactly solvable Yang-Yang model in which the finite-temperature equation of state is obtained numerically by solving Bethe-ansatz equations. A 1D ring geometry is equivalent to imposing periodic boundary conditions and arising finite-size effects are studied in detail. At T=0 we calculated various thermodynamic functions, including the inelastic structure factor, as a function of the number of atoms, pointing out the occurrence of important deviations from the thermodynamic limit.
Wed, 27 Sep 2017 15:39:23 GMThttp://hdl.handle.net/2117/1080732017-09-27T15:39:23Zde Rosi, GiuliaAstrakharchik, GrigoriStringari, SandroWe show that the chemical potential of a one-dimensional (1D) interacting Bose gas exhibits a nonmonotonic temperature dependence which is peculiar of superfluids. The effect is a direct consequence of the phononic nature of the excitation spectrum at large wavelengths exhibited by 1D Bose gases. For low temperatures T, we demonstrate that the coefficient in T^2 expansion of the chemical potential is entirely defined by the zero-temperature density dependence of the sound velocity. We calculate that coefficient along the crossover between the Bogoliubov weakly interacting gas and the Tonks-Girardeau gas of impenetrable bosons. Analytic expansions are provided in the asymptotic regimes. The theoretical predictions along the crossover are confirmed by comparison with the exactly solvable Yang-Yang model in which the finite-temperature equation of state is obtained numerically by solving Bethe-ansatz equations. A 1D ring geometry is equivalent to imposing periodic boundary conditions and arising finite-size effects are studied in detail. At T=0 we calculated various thermodynamic functions, including the inelastic structure factor, as a function of the number of atoms, pointing out the occurrence of important deviations from the thermodynamic limit.Simulation and understanding of atomic and molecular quantum crystals
http://hdl.handle.net/2117/107841
Simulation and understanding of atomic and molecular quantum crystals
Cazorla, Claudio; Boronat Medico, Jordi
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be explained only in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields such as planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects, and the effects of reduced dimensionality are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e.g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold: first, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.
Wed, 20 Sep 2017 17:05:24 GMThttp://hdl.handle.net/2117/1078412017-09-20T17:05:24ZCazorla, ClaudioBoronat Medico, JordiQuantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be explained only in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields such as planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects, and the effects of reduced dimensionality are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e.g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold: first, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.Translational versus rotational energy flow in water solvation dynamics
http://hdl.handle.net/2117/107837
Translational versus rotational energy flow in water solvation dynamics
Rey Oriol, Rosendo; Hynes, James T.
Early molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration of the breakdown of linear response theory. The molecular level mechanism of this asymmetry is examined here via a novel energy flux theoretical approach coupled to geometric probes. The results identify the effect as arising from the translational motions of the solute-hydrating water molecules rather than their rotational/librational motions, even though the latter are more rapid and dominate the energy flow.
Wed, 20 Sep 2017 15:50:12 GMThttp://hdl.handle.net/2117/1078372017-09-20T15:50:12ZRey Oriol, RosendoHynes, James T.Early molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration of the breakdown of linear response theory. The molecular level mechanism of this asymmetry is examined here via a novel energy flux theoretical approach coupled to geometric probes. The results identify the effect as arising from the translational motions of the solute-hydrating water molecules rather than their rotational/librational motions, even though the latter are more rapid and dominate the energy flow.Surface behavior of aprotic mixtures: dimethyl sulfoxide/acetonitrile
http://hdl.handle.net/2117/107616
Surface behavior of aprotic mixtures: dimethyl sulfoxide/acetonitrile
Rodriguez, Javier; Elola, M. Dolores; Martí Rabassa, Jordi; Laria, Daniel
We present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene interfaces. In the former interfaces, our simulations reveal a clear propensity of ACN to lie adjacent to the vapor phase at all concentrations. A simple model based on the consideration of a chemical equilibrium between bulk and surface states was found to be adequate to reproduce simulation results. Orientational correlations at the interface showed a mild tendency for dipolar aligments pointing toward the vapor phase in ACN-rich solutions; contrasting, in DMSOrich
mixtures, the preferential orientations looked mostly parallel to the interface.
Close to graphene plates, the local scenarios reverse and local concentrations of
DMSO are larger than the one observed in the bulk. Dynamical results reveal that
the characteristic time scales describing orientational relaxations and residence
times at the interfaces stretch as the concentration of ACN diminishes. For liquid/air interfaces residence times for ACN were found to be larger than those for DMSO. A classical treatment for the predictions of the C-H stretching band of the IR peaks in
the bulk and at the interfaces reveals shifts that agree with experimental measurements.
Wed, 13 Sep 2017 19:12:39 GMThttp://hdl.handle.net/2117/1076162017-09-13T19:12:39ZRodriguez, JavierElola, M. DoloresMartí Rabassa, JordiLaria, DanielWe present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene interfaces. In the former interfaces, our simulations reveal a clear propensity of ACN to lie adjacent to the vapor phase at all concentrations. A simple model based on the consideration of a chemical equilibrium between bulk and surface states was found to be adequate to reproduce simulation results. Orientational correlations at the interface showed a mild tendency for dipolar aligments pointing toward the vapor phase in ACN-rich solutions; contrasting, in DMSOrich
mixtures, the preferential orientations looked mostly parallel to the interface.
Close to graphene plates, the local scenarios reverse and local concentrations of
DMSO are larger than the one observed in the bulk. Dynamical results reveal that
the characteristic time scales describing orientational relaxations and residence
times at the interfaces stretch as the concentration of ACN diminishes. For liquid/air interfaces residence times for ACN were found to be larger than those for DMSO. A classical treatment for the predictions of the C-H stretching band of the IR peaks in
the bulk and at the interfaces reveals shifts that agree with experimental measurements.Molecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan
http://hdl.handle.net/2117/105364
Molecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan
Martí Rabassa, Jordi; Lu, Huixia
Microscopic structure of a fully hydrated di-palmytoil-phosphatidyl-choline lipid bilayer membrane in the liquid-crystalline phase has been analyzed with all-atom molecular dynamics simulations based on the recently parameterized CHARMM36 force field. Within the membrane, a single molecule of the a-aminoacid tryptophan (precursor of important neurotransmitters such as serotonin and melatonin) has been embedded and its structure and binding sites to water and lipids have been explored. In addition, properties such as radial distribution functions, hydrogen-bonding, energy and pressure profiles and the potentials of mean force of water-tryptophan and lipid-tryptophan have been evaluated. It has been observed that tryptophan usually has a tendency to place itself close to the lipid headgroups but that it can be fully hydrated during short time intervals of the order of a few nanoseconds. This would indicate that, for tryptophan, both hydrophobic forces as well as the attraction to polar sites of the lipids play a significant role in the definition of its structure and binding states.
Mon, 12 Jun 2017 15:26:54 GMThttp://hdl.handle.net/2117/1053642017-06-12T15:26:54ZMartí Rabassa, JordiLu, HuixiaMicroscopic structure of a fully hydrated di-palmytoil-phosphatidyl-choline lipid bilayer membrane in the liquid-crystalline phase has been analyzed with all-atom molecular dynamics simulations based on the recently parameterized CHARMM36 force field. Within the membrane, a single molecule of the a-aminoacid tryptophan (precursor of important neurotransmitters such as serotonin and melatonin) has been embedded and its structure and binding sites to water and lipids have been explored. In addition, properties such as radial distribution functions, hydrogen-bonding, energy and pressure profiles and the potentials of mean force of water-tryptophan and lipid-tryptophan have been evaluated. It has been observed that tryptophan usually has a tendency to place itself close to the lipid headgroups but that it can be fully hydrated during short time intervals of the order of a few nanoseconds. This would indicate that, for tryptophan, both hydrophobic forces as well as the attraction to polar sites of the lipids play a significant role in the definition of its structure and binding states.Scale-free networks emerging from multifractal time series
http://hdl.handle.net/2117/105316
Scale-free networks emerging from multifractal time series
Budroni, Marcello A.; Baronchelli, Andrea; Pastor Satorras, Romualdo
Methods connecting dynamical systems and graph theory have attracted increasing interest in the past few years, with applications ranging from a detailed comparison of different kinds of dynamics to the characterization of empirical data. Here we investigate the effects of the (multi)fractal properties of a signal, common in time series arising from chaotic dynamics or strange attractors, on the topology of a suitably projected network. Relying on the box-counting formalism, we map boxes into the nodes of a network and establish analytic expressions connecting the natural measure of a box with its degree in the graph representation. We single out the conditions yielding to the emergence of a scale-free topology and validate our findings with extensive numerical simulations. We finally present a numerical analysis on the properties of weighted and directed network projections.
Fri, 09 Jun 2017 15:54:57 GMThttp://hdl.handle.net/2117/1053162017-06-09T15:54:57ZBudroni, Marcello A.Baronchelli, AndreaPastor Satorras, RomualdoMethods connecting dynamical systems and graph theory have attracted increasing interest in the past few years, with applications ranging from a detailed comparison of different kinds of dynamics to the characterization of empirical data. Here we investigate the effects of the (multi)fractal properties of a signal, common in time series arising from chaotic dynamics or strange attractors, on the topology of a suitably projected network. Relying on the box-counting formalism, we map boxes into the nodes of a network and establish analytic expressions connecting the natural measure of a box with its degree in the graph representation. We single out the conditions yielding to the emergence of a scale-free topology and validate our findings with extensive numerical simulations. We finally present a numerical analysis on the properties of weighted and directed network projections.Effect of nickel on point defects diffusion in Fe – Ni alloys
http://hdl.handle.net/2117/104785
Effect of nickel on point defects diffusion in Fe – Ni alloys
Anento Moreno, Napoleón; Serra Tort, Ana María; Osetsky, Yuri
Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the effect of Ni content to radiation defects evolution is essential for developing predictive models of radiation. Recently an atomic-scale modelling study has revealed one particular mechanism of Ni effect related to the reduced mobility of clusters of interstitial atoms in Fe-Ni alloys. In this paper we present results of the microsecond-scale molecular dynamics study of point defects, i.e. vacancies and self-interstitial atoms, diffusion in Fe-Ni alloys. It is found that the addition of Ni atoms affects diffusion processes: diffusion of vacancies is enhanced in the presence of Ni, whereas diffusion of interstitials is reduced and these effects increase at high Ni concentration and low temperature. The role of Ni solutes in radiation damage evolution in Fe-Ni ferritic alloys is discussed
Tue, 23 May 2017 14:47:34 GMThttp://hdl.handle.net/2117/1047852017-05-23T14:47:34ZAnento Moreno, NapoleónSerra Tort, Ana MaríaOsetsky, YuriIron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the effect of Ni content to radiation defects evolution is essential for developing predictive models of radiation. Recently an atomic-scale modelling study has revealed one particular mechanism of Ni effect related to the reduced mobility of clusters of interstitial atoms in Fe-Ni alloys. In this paper we present results of the microsecond-scale molecular dynamics study of point defects, i.e. vacancies and self-interstitial atoms, diffusion in Fe-Ni alloys. It is found that the addition of Ni atoms affects diffusion processes: diffusion of vacancies is enhanced in the presence of Ni, whereas diffusion of interstitials is reduced and these effects increase at high Ni concentration and low temperature. The role of Ni solutes in radiation damage evolution in Fe-Ni ferritic alloys is discussed