arXiv subjects

Pablo Galaviz

Publications and source records attributed to Pablo Galaviz.

12 recordsLinked to original sources

arXiv2025

Phonon density of states of silica (SiO2) nanopore via molecular dynamics simulations

This study presents a comprehensive computational investigation of the vibration density of states (VDOS) of a silica nanopore, systematically evaluating a range of force fields against inelastic neutron scattering results. We analyze the influence of temperature, crustal structure, and surface-adsorbed water molecules on the nanopore's structural and dynamic properties. We performed classical molecular dynamics simulations of nanopore and bulk silica, and used density functional theory (DFT) calculations for bulk silica for comparison. The resulting VDOS shows relatively good agreement with DFT and experimental data. The temperature has a relatively low effect on the dry nanopore. The inclusion of H2O molecules significantly affects the VDOS. The low-energy modes are dominated by H2O VDOS and increase with loading. This work is an essential step towards characterizing silica nanopores via molecular dynamics and provides a valuable reference for experimental comparison with X-ray and neutron scattering VDOS results.

cond-mat.mtrl-sci↗

arXiv2025

Phonon density of states of magnetite (\ce{Fe3O4}) nanoparticles via molecular dynamics simulations

This study presents a comprehensive computational investigation of magnetite nanoparticles, systematically evaluating a range of force fields against experimental results. We analyze the influence of particle size, temperature, and surface-adsorbed water molecules on the structural and dynamic properties of the nanoparticles. We performed classical molecular dynamics of nanoparticles and bulk magnetite and utilized density functional theory calculations for bulk magnetite for comparison. Our results reveal that nanoparticle size and the presence of adsorbed water molecules have a pronounced impact on the density of states. Specifically, as the nanoparticle size is decreased, phonon modes exhibit significant broadening and softening, which is attributable to reduced phonon lifetimes resulting from enhanced boundary scattering. The incorporation of water further broadens the density of states and extends the spectra to higher energy regions. Temperature variations result in a slight broadening and softening of the phonon density of states, particularly in the oxygen-dominated region, which is attributed to phonon anharmonicity.

cond-mat.mtrl-sci↗

arXiv2025

Tuning the Surface States of $Fe_3O_4$ Nanoparticles for Enhanced Magnetic Anisotropy and Induction Efficacy

Magnetite ($Fe_3O_4$) nanoparticles are crucial for biomedical applications, including magnetic hyperthermia, targeted drug delivery, and MRI contrast enhancement, due to their biocompatibility and unique physicochemical properties. Here, we investigate how surface states influence their induction performance. Heat treatment removes surface water and FeOOH, forming a ${\gamma}$-$Fe_2O_3$ shell, as confirmed by synchrotron powder diffraction, neutron powder diffraction, thermogravimetric analysis, X-ray photoelectron spectroscopy, X-ray absorption spectroscopy, and time-of-flight inelastic neutron spectroscopy. AC magnetic susceptibility measurements reveal that this surface modification enhances magnetic anisotropy and reduces the spin relaxation time, leading to a 140% increase in the specific absorption rate. Additionally, the increased anisotropy suppresses the low-temperature clustered spin-glass transition and raises the blocking temperature. These findings highlight surface-state engineering as a powerful approach to optimizing $Fe_3O_4$ nanoparticles for biomedical applications.

cond-mat.mes-hall↗

arXiv2024

Thermal Nanoquakes: Terahertz Frequency Surface Rayleigh Waves in Diamond Nanocrystals

Mechanical THz vibrations in nanocrystals have recently been harnessed for quantum sensing and thermal management. The free boundaries of nanocrystals introduce new surface wave solutions, analogous to the seismic waves on Earth, yet the implications of these surface waves on nanocrystals have remained largely unexplored. Here, we use atomistic molecular dynamics simulations and experimental neutron spectroscopy to elucidate these THz-scale features in nanodiamond. Our key insight is that thermally induced Rayleigh surface phonons, which have a low group velocity and an amplitude that decays exponentially away from the surface, are responsible for the previously observed but unexplained linear scaling of the low-energy vibrational density of states in nanocrystals. Large thermal atomic displacements, relative to the nanoparticle radius, induce perpetual surface quakes, even at ambient conditions. Normalised to the radius, the surface displacement ratio in diamond nanocrystals exceeds that of the largest recorded earthquakes by a factor of $10^{5\pm1}$. We explicate how these dramatic Rayleigh waves coexist with other distinctive features including confined lattice phonons, soft surface modes, the acoustic gap, Love waves, and Lamb modes, thereby offering a complete framework for the vibrational dynamics of nanocrystals.

cond-mat.mes-hall↗

arXiv2017

Common envelope light-curves - I. grid-code module calibration

The common envelope binary interaction occurs when a star transfers mass onto a companion that cannot fully accrete it. The interaction can lead to a merger of the two objects or to a close binary. The common envelope interaction is the gateway of all evolved compact binaries, all stellar mergers and likely many of the stellar transients witnessed to date. Common envelope simulations are needed to understand this interaction and to interpret stars and binaries thought to be the byproduct of this stage. At this time, simulations are unable to reproduce the few observational data available and several ideas have been put forward to address their shortcomings. The need for more definitive simulation validation is pressing, and is already being fulfilled by observations from time-domain surveys. In this article, we present an initial method and its implementation for post-processing grid-based common envelope simulations to produce the light-curve so as to compare simulations with upcoming observations. Here we implemented a zeroth order method to calculate the light emitted from common envelope hydrodynamic simulations carried out with the 3D hydrodynamic code Enzo used in uni-grid mode. The code implements an approach for the computation of luminosity in both optically thick and optically thin regimes and is tested using the first 135 days of the common envelope simulation of Passy et al. (2012), where a 0.8 solar masses red giant branch star interacts with a 0.6 solar masses companion. This code is used to highlight two large obstacles that need to be overcome before realistic light curves can be calculated. We explain the nature of these problems and the attempted solutions and approximations in full detail to enable the next step to be identified and implemented. We also discuss our simulation in relation to recent data of transients identified as common envelope interactions.

astro-ph.SR↗

arXiv2017

Pseudo Spectral Transform for Schrödinger--Poisson Equations

Here we present exact, stationary, parametric solutions to the Schrödinger--Poisson system. We confront two images: on one hand, we draw on the homotopy analysis method which leads us to a nonlinear integral scheme. Indeed, this approach might be simplified by looking for sufficiently smooth solutions vanishing asymptotically. However, since our system possesses stiffness an additional analysis has to be considered. On the other hand, we seek for exact solutions over the inverse scattering method by introducing a pseudo spectral transform. In fact, this pseudo spectral method generalises Korteweg--de Vries family's kernel and let us to circumvent some technical difficulties originally arisen in our first approach although, again, we come to an integral representation, which we test for convergence.

quant-ph↗

arXiv2016

Binary Black Hole merger in f(R) theory

In the near future, gravitational wave detection is set to become an important observational tool for astrophysics. It will provide us with an excellent means to distinguish different gravitational theories. In effective form, many gravitational theories can be cast into an f(R) theory. In this article, we study the dynamics and gravitational waveform of an equal-mass binary black hole system in f(R) theory. We reduce the equations of motion in f(R) theory to the Einstein-Klein-Gordon coupled equations. In this form, it is straightforward to modify our existing numerical relativistic codes to simulate binary black hole mergers in f(R) theory. We considered binary black holes surrounded by a shell of scalar field. We solve the initial data numerically using the Olliptic code. The evolution part is calculated using the extended AMSSNCKU code. Both codes were updated and tested to solve the problem of binary black holes in f(R) theory. Our results show that the binary black hole dynamics in f(R) theory is more complex than in general relativity. In particular, the trajectory and merger time are strongly affected. Via the gravitational wave, it is possible to constrain the quadratic part parameter of f(R) theory in the range |a_2|<10^{11} m^2 . In principle, a gravitational wave detector can distinguish between a merger of binary black hole in f(R) theory and the respective merger in general relativity. Moreover, it is possible to use gravitational wave detection to distinguish between f(R) theory and a non self-interacting scalar field model in general relativity.

gr-qc↗

arXiv2016

Hydrodynamic Simulations of the Interaction between Giant Stars and Planets

We present the results of hydrodynamic simulations of the interaction between a 10 Jupiter mass planet and a red or asymptotic giant branch stars, both with a zero-age main sequence mass of 3.5 $M_\odot$. Dynamic in-spiral timescales are of the order of few years and a few decades for the red and asymptotic giant branch stars, respectively. The planets will eventually be destroyed at a separation from the core of the giants smaller than the resolution of our simulations, either through evaporation or tidal disruption. As the planets in-spiral, the giant stars' envelopes are somewhat puffed up. Based on relatively long timescales and even considering the fact that further in-spiral should take place before the planets are destroyed, we predict that the merger would be difficult to observe, with only a relatively small, slow brightening. Very little mass is unbound in the process. These conclusions may change if the planet's orbit enhances the star's main pulsation modes. Based on the angular momentum transfer, we also suspect that this star-planet interaction may be unable to lead to large scale outflows via the rotation-mediated dynamo effect of Nordhaus and Blackman. Detectable pollution from the destroyed planets would only result for the lightest, lowest metallicity stars. We furthermore find that in both simulations the planets move through the outer stellar envelopes at Mach-3 to Mach-5, reaching Mach-1 towards the end of the simulations. The gravitational drag force decreases and the in-spiral slows down at the sonic transition, as predicted analytically.

astro-ph.SR↗

arXiv2015

Hydrodynamic Simulations of the Interaction between an AGB Star and a Main Sequence Companion in Eccentric Orbits

The Rotten Egg Nebula has at its core a binary composed of a Mira star and an A-type companion at a separation >10 au. It has been hypothesized to have formed by strong binary interactions between the Mira and a companion in an eccentric orbit during periastron passage ~800 years ago. We have performed hydrodynamic simulations of an asymptotic giant branch star interacting with companions with a range of masses in orbits with a range of initial eccentricities and periastron separations. For reasonable values of the eccentricity, we find that Roche lobe overflow can take place only if the periods are <<100 years. Moreover, mass transfer causes the system to enter a common envelope phase within several orbits. Since the central star of the Rotten Egg nebula is an AGB star, we conclude that such a common envelope phase must have lead to a merger, so the observed companion must have been a tertiary companion of a binary that merged at the time of nebula ejection. Based on the mass and timescale of the simulated disc formed around the companion before the common envelope phase, we analytically estimate the properties of jets that could be launched. Allowing for super-Eddington accretion rates, we find that jets similar to those observed are plausible, provided that the putative lost companion was relatively massive.

astro-ph.SR↗

arXiv2012

Stability and chaos of hierarchical three black hole configurations

We study the stability and chaos of three compact objects using post-Newtonian (PN) equations of motion derived from the Arnowitt-Deser-Misner-Hamiltonian formulation. We include terms up to 2.5 PN order in the orbital part and the leading order in spin corrections. We performed numerical simulations of a hierarchical configuration of three compact bodies in which a binary system is perturbed by a third, lighter body initially positioned far away from the binary. The relative importance of the different PN orders is examined. The basin boundary method and the computation of Lyapunov exponent were employed to analyze the stability and chaotic properties of the system. The 1 PN terms produced a small but noticeable change in the stability regions of the parameters considered. The inclusion of spin or gravitational radiation does not produced a significant change with respect to the inclusion of the 1 PN terms.

gr-qc↗

arXiv2011

Characterization of the gravitational wave emission of three black holes

We study the gravitational wave emission of three compact objects using post-Newtonian (PN) equations of motion derived from the Arnowitt-Deser-Misner Hamiltonian formulation, where we include (for the first time in this context) terms up to 2.5 PN order. We perform numerical simulations of a hierarchical configuration of three compact bodies in which a binary system is perturbed by a third, lighter body initially far away from the binary. The relative importance of the different PN orders is examined. We compute the waveform in the linear regime considering mass quadrupole, current quadrupole and mass octupole contributions. Performing a spherical harmonic decomposition of the waveforms we find that from the l = 3 modes it is possible to extract information about the third body, in particular, the period, eccentricity of its orbit, and the inclination angle between the inner and outer binary orbits.

gr-qc↗

arXiv2010

Numerical evolution of multiple black holes with accurate initial data

We present numerical evolutions of three equal-mass black holes using the moving puncture approach. We calculate puncture initial data for three black holes solving the constraint equations by means of a high-order multigrid elliptic solver. Using these initial data, we show the results for three black hole evolutions with sixth-order waveform convergence. We compare results obtained with the BAM and AMSS-NCKU codes with previous results. The approximate analytic solution to the Hamiltonian constraint used in previous simulations of three black holes leads to different dynamics and waveforms. We present some numerical experiments showing the evolution of four black holes and the resulting gravitational waveform.

gr-qc↗