arXiv subjects

David R. Cole

Publications and source records attributed to David R. Cole.

13 recordsLinked to original sources

arXiv2024

Simulation of hydrogen adsorption in hierarchical silicalite: Role of electrostatics and surface chemistry

Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be enhanced by incorporating a hierarchical pore structure. We report grand canonical Monte Carlo (GCMC) simulation results on the adsorption of hydrogen in hierarchical models of silicalite that incorporate 4 nm wide mesopores in addition to the 0.5 nm wide micropores at 298 K, using different force fields to model hydrogen. Our results suggest that incorporating mesopores in silicalite can enhance adsorption by at least 20% if electrostatic interactions are not included and up to 100% otherwise. Incorporating electrostatic interactions results in higher adsorption by close to 100% at lower pressures for hierarchical silicalite whereas for unmodified silicalite, it is less significant at all pressures. Hydroxylating the mesopore surface in hierarchical silicalite results in an enhancement in adsorption at pressures below 1 atm and suppression by up to 20 % at higher pressures. Temperature dependence at selected pressures exhibits expected decrease in adsorption amounts at higher temperatures. These findings can be useful in the engineering, selection, and optimization of nanoporous materials for hydrogen storage.

cond-mat.mtrl-sci↗

arXiv2023

Effects of Pore Connectivity and Tortuosity on the Dynamics of Fluids Confined in Sub-nanometer Pores

We report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids CO$_2$ and ethane in silicalite by systematically varying the degree of pore connectivity through selectively blocking some pore space with immobile methane molecules. By selectively turning off the pore spaces in the shape of straight, or tortuous zigzag channels, we also probe the effects of pore tortuosity. In general, pore connectivity is found to facilitate both the translational as well as rotational dynamics of both fluids, while the intermolecular modes of vibration in both fluids remain largely unaffected. The effects of providing connections between a set of straight or zigzag channel-like pores are however more nuanced. Pore tortuosity facilitates the rotational motion, but suppresses the translational motion of CO$_2$, while its effects on the rotational and translational motion of ethane are less pronounced. The intermolecular vibrational modes of both fluids shift to higher energies with an increase in the number of tortuous pores. The results reported here provide a detailed molecular level understanding of the effects of pore connectivity on the dynamics of fluids and thus have implications for applications like fluid separation.

cond-mat.soft↗

arXiv2022

Correlation between structure and dynamics of CO$_2$ confined in Mg-MOF-74 and the role of inter-crystalline space: A molecular dynamics simulation study

Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74 for capture and storage applications, it is important to understand the structural and dynamical behavior of CO$_2$ in Mg-MOF-74 pores. While most molecular simulation studies use ideal single crystal models of nano-porous substrates, the existence of inter-crystalline space has been shown to have profound effects on the sorption, structure and dynamics of the adsorbed fluid. To address these issues, we report a molecular dynamics simulation study at 300 K, of CO$_2$ confined in several models of Mg-MOF-74 with systematically inserted inter-crystalline spacing of different widths. Both structural and dynamical behavior of CO$_2$ is studied in 5 models of Mg-MOF-74, each at 4 different loadings. Six strong sites of CO$_2$ adsorption are found at the periphery of the pores of Mg-MOF-74 in addition to a relatively weak adsorption at the center of the pore. On insertion of inter-crystalline spacing, additional six sites of strong adsorption are seen in the inter-crystalline space close to the pore opening. These additional sites delocalize as the inter-crystalline space is widened and the population of guest molecules adsorbed at the pore center grows at the expense of peripheral population. This redistribution of guest molecules has important implications for their dynamics. While in the model without inter-crystalline space, translation motion is found to be slower at higher loadings, as wider inter-crystalline space is introduced, anomalous loading dependence of translational diffusivity is observed. In general, inserting inter-crystalline spacing is found to enhance both translational as well as rotational motion of the guest molecules. The results reported here provide valuable insight to carbon capture and storage.

physics.chem-ph↗

arXiv2017

The tilting rate of the Milky Way's disc

We present tilting rates for galaxies comparable to the Milky Way (MW) in a $Λ$ cold dark matter cosmological hydrodynamical simulation, and compare these with the predicted tilting rate detection limit of the {\it Gaia} satellite $0.28\degrees$Gyr$^{-1}$. We first identify galaxies with mass comparable to the MW ($9 \times 10^{11} \le M_{200} \le 1.2 \times 10^{12} \Msun $) and consider the tilting rates between $z=0.3$ and $0$. This sample yields a tilting rate of $7.6\degrees \pm 4.5\degrees$Gyr$^{-1}$. We constrain our sample further to exclude any galaxies that have high stellar accretion during the same time. We still find significant tilting, with an average rate of $6.3\degrees$Gyr$^{-1}$. Both subsamples tilt with rates significantly above {\it Gaia}'s predicted detection limit. We show that our sample of galaxies covers a wide range of environments, including some similar to the MW's. We find galaxies in denser regions tilt with higher rates then galaxies in less dense regions. We also find correlations between the angular misalignment of the hot gas corona, and the tilting rate. {\it Gaia} is likely to be able to directly measure tilting in the MW. Such a detection will provide an important constraint on the environment of the MW, including the rate of gas cooling onto the disc, the shape and orientation of its dark matter halo, and the mass of the Large Magellanic Cloud. Conversely, failure to detect tilting may suggest the MW is in a very quiet configuration.

astro-ph.GA↗

arXiv2017

The kinematics of σ-drop bulges from spectral synthesis modelling of a hydrodynamical simulation

A minimum in stellar velocity dispersion is often observed in the central regions of disc galaxies. To investigate the origin of this feature, known as a σ-drop, we analyse the stellar kinematics of a high-resolution N-body + smooth particle hydrodynamical simulation, which models the secular evolution of an unbarred disc galaxy. We compared the intrinsic mass-weighted kinematics to the recovered luminosity-weighted ones. The latter were obtained by analysing synthetic spectra produced by a new code, SYNTRA, that generates synthetic spectra by assigning a stellar population synthesis model to each star particle based on its age and metallicity. The kinematics were derived from the synthetic spectra as in real spectra to mimic the kinematic analysis of real galaxies. We found that the recovered luminosity-weighted kinematics in the centre of the simulated galaxy are biased to higher rotation velocities and lower velocity dispersions due to the presence of young stars in a thin and kinematically cool disc, and are ultimately responsible for the σ-drop.

astro-ph.GA↗

arXiv2016

A centrally heated dark halo for our Galaxy

We construct a new family of models of our Galaxy in which dark matter and disc stars are both represented by distribution functions that are analytic functions of the action integrals of motion. The potential that is self-consistently generated by the dark matter, stars and gas is determined, and parameters in the distribution functions are adjusted until the model is compatible with observational constraints on the circular-speed curve, the vertical density profile of the stellar disc near the Sun, the kinematics of nearly 200 000 giant stars within 2 kpc of the Sun, and estimates of the optical depth to microlensing of bulge stars. We find that the data require a dark halo in which the phase-space density is approximately constant for actions |J| \lesssim 140 kpc km ^-1. In real space these haloes have core radii ~ 2 kpc.

astro-ph.GA↗

arXiv2016

Spatial and kinematic segregation in star cluster merger remnants

Globular clusters which exhibit chemical and dynamical complexity have been suggested to be the stripped nuclei of dwarf galaxies (e.g., M54, $ω$ Cen). We use $N$-body simulations of nuclear star clusters forming via the mergers of star clusters to explore the persistence of substructure in the phase space. We find that the observed level of differentiation is difficult to reconcile with the observed if nuclear clusters form wholly out of the mergers of star clusters. Only the star clusters that merged most recently retain sufficiently distinct kinematics to be distinguishable from the rest of the nuclear cluster though the critical factor is the number of merger events not the elapsed time. In situ star formation must therefore be included to explain the observed properties of nuclear star clusters, in good agreement with previous results.

astro-ph.GA↗

arXiv2015

A Kiloparsec-Scale Nuclear Stellar Disk in the Milky Way as a Possible Explanation of the High Velocity Peaks in the Galactic Bulge

The Apache Point Observatory Galactic Evolution Experiment has measured the stellar velocities of red giant stars in the inner Milky Way. We confirm that the line of sight velocity distributions (LOSVDs) in the mid-plane exhibit a second peak at high velocities, whereas those at |b| = 2degrees do not. We use a high resolution simulation of a barred galaxy, which crucially includes gas and star formation, to guide our interpretation of the LOSVDs. We show that the data are fully consistent with the presence of a thin, rapidly rotating, nuclear disk extending to ~1 kpc. This nuclear disk is orientated perpendicular to the bar and is likely to be composed of stars on x2 orbits. The gas in the simulation is able to fall onto such orbits, leading to stars populating an orthogonal disk.

astro-ph.GA↗

arXiv2015

Internal Alignments of Red Versus Blue Discs in Dark Matter Halos

Large surveys have shown that red galaxies are preferentially aligned with their halos while blue galaxies have a more isotropic distribution. Since halos generally align with their filaments this introduces a bias in the measurement of the cosmic shear from weak lensing. It is therefore vitally important to understand why this difference arises. We explore the stability of different disc orientations within triaxial halos. We show that, in the absence of gas, the disc orientation is most stable when its spin is along the minor axis of the halo. Instead when gas cools onto a disc it is able to form in almost arbitrary orientation, including off the main planes of the halo (but avoiding an orientation perpendicular to the halo's intermediate axis). Substructure helps gasless galaxies reach alignment with the halo faster, but have less effect on galaxies when gas is cooling onto the disc. Our results provide a novel and natural interpretation for why red, gas poor galaxies are preferentially aligned with their halo, while blue, star-forming, galaxies have nearly random orientations, without requiring a connection between galaxies' current star formation rate and their merger history.

astro-ph.GA↗

arXiv2015

Nuclear Star Clusters and Bulges

Nuclear star clusters are among the densest stellar systems known and are common in both early- and late-type galaxies. They exhibit scaling relations with their host galaxy which may be related to those of supermassive black holes. These may therefore help us to unravel the complex physical processes occurring at the centres of galaxies. The properties of nuclear stellar systems suggest that their formation requires both dissipational and dissipationless processes. They have stellar populations of different ages, from stars as old as their host galaxy to young stars formed in the last 100 Myr. Therefore star formation must be happening either directly in the nuclear star cluster or in its vicinity. The secular processes that fuel the formation of pseudobulges very likely also contributes to nuclear star cluster growth.

astro-ph.GA↗

arXiv2014

The formation of stellar nuclear discs in bar-induced gas inflows

The role of gas in the mass assembly at the nuclei of galaxies is still subject to some uncertainty. Stellar nuclear discs bridge the gap between the large-scale galaxy and the central massive objects that reside there. Using a high resolution simulation of a galaxy forming out of gas cooling and settling into a disc, we study the formation and properties of nuclear discs. Gas, driven to the centre by a bar, settles into a rotating star-forming nuclear disc (ND). This ND is thinner, younger, kinematically cooler, and more metal-rich than the surrounding bar. The ND is elliptical and orthogonal to the bar. The complex kinematics in the region of the ND are a result of the superposition of older stars streaming along the bar and younger stars circulating within the ND. The signature of the ND is therefore subtle in the kinematics. Instead the ND stands out clearly in metallicity and age maps. We compare the model to the density and kinematics of real galaxies with NDs finding qualitative similarities. Our results suggest that gas dissipation is very important for forming nuclear structures.

astro-ph.GA↗

arXiv2013

The effect of bars on the M-sigma relation: offset, scatter and residuals correlations

We analyse a set of collisionless disc galaxy simulations to study the consequences of bar formation and evolution on the M-sigma relation of supermassive black holes. The redistribution of angular momentum driven by bars leads to a mass increase within the central region, raising the velocity dispersion of the bulge, sigma, on average by ~12% and as much as ~20%. If a disc galaxy with a SMBH satisfying the M-sigma relation forms a bar, and the SMBH does not grow in the process, then the increase in sigma moves the galaxy off the M-sigma relation. We explore various effects that can affect this result including contamination from the disc and anisotropy. The displacement from the M-sigma relation for individual model barred galaxies correlates with both M(B)/M(B+D) and beta_phi(B+D) measured within the effective radius of the bulge. Overall, this process leads to an M-sigma for barred galaxies offset from that of unbarred galaxies, as well as an increase in its scatter. We assemble samples of unbarred and barred galaxies with classical bulges and find tentative hints of an offset between the two consistent with the predicted. Including all barred galaxies, rather than just those with a classical bulge, leads to a significantly larger offset.

astro-ph.CO↗

arXiv2012

The mass distribution of the Fornax dSph: constraints from its globular cluster distribution

Uniquely among the dwarf spheroidal (dSph) satellite galaxies of the Milky Way, Fornax hosts globular clusters. It remains a puzzle as to why dynamical friction has not yet dragged any of Fornax's five globular clusters to the centre, and also why there is no evidence that any similar star cluster has been in the past (for Fornax or any other dSph). We set up a suite of 2800 N-body simulations that sample the full range of globular-cluster orbits and mass models consistent with all existing observational constraints for Fornax. In agreement with previous work, we find that if Fornax has a large dark-matter core then its globular clusters remain close to their currently observed locations for long times. Furthermore, we find previously unreported behaviour for clusters that start inside the core region. These are pushed out of the core and gain orbital energy, a process we call 'dynamical buoyancy'. Thus a cored mass distribution in Fornax will naturally lead to a shell-like globular cluster distribution near the core radius, independent of the initial conditions. By contrast, CDM-type cusped mass distributions lead to the rapid infall of at least one cluster within Δt = 1-2Gyr, except when picking unlikely initial conditions for the cluster orbits (\sim 2% probability), and almost all clusters within Δt = 10Gyr. Alternatively, if Fornax has only a weakly cusped mass distribution, dynamical friction is much reduced. While over Δt = 10Gyr this still leads to the infall of 1-4 clusters from their present orbits, the infall of any cluster within Δt = 1-2Gyr is much less likely (with probability 0-70%, depending on Δt and the strength of the cusp). Such a solution to the timing problem requires that in the past the globular clusters were somewhat further from Fornax than today; they most likely did not form within Fornax, but were accreted.

astro-ph.CO↗