arXiv subjects

H. Dominguez

Publications and source records attributed to H. Dominguez.

At least 19 recordsLinked to original sources

arXiv2024

Finite size effects and optimization of the calculation of the surface tension in surfactant mixtures at liquid/vapour interfaces

The surface tension of monolayers with mixtures of anionic and nonionic surfactant at the liquid/vapour interface is studied. Previous works have observed that calculations of the surface tension of simple fluids show artificial oscillations for small interfacial areas, indicating that the surface tension data fluctuate due to the finite size effects and periodic boundary conditions. In the case of simulations of monolayers composed of surfactant mixtures, the surface tension not only oscillates for small areas but can also give non-physical data, such as negative values. Analysis of the monolayers with different surfactant mixtures, ionic (DTAB, CTAB, SDS) and nonionic (SB3-12), was done for density profiles, parameters of order and pair correlation functions for small and large box areas and all of them present similar behaviour. The fluctuations and the non-physical values of the surface tension are corrected when boxes with large interfacial areas are considered. The results indicate that in order to obtain reliable values of the surface tension, in computer simulations, it is important to choose not only the correct force field but also the appropriate size of the simulation box.

cond-mat.soft↗

arXiv2023

Development of a new force field for the family of primary aliphatic amines using the three steps systematic parameterization procedure

The applicability of the three steps systematic parametrization procedure (3SSPP) to develop a force field for primary amines was evaluated in the present work. Previous simulations of primary amines show that current force fields (FF) can underestimate some experimental values under room conditions. Therefore, we propose a new set of parameters, for an united atom (UA) model, that can be used for short and long amines which predict correctly thermodynamic and dynamical properties. Following the 3SSPP methodology, the partial charges are chosen to match the experimental dielectric constant whereas the Lennard-Jones (LJ) parameters, $ε$ and $σ$, are fitted to reproduce the surface tension at the vapor-liquid interface and the liquid density, respectively. Simulations were initially conducted for the propylamine molecule by introducing three different types of carbon atoms, C$_α$ and C$_β$, with electric charges, and C$_n$, without charge. Then, modifying the charges of the carbons and using the transferable LJ parameters, the new set of constants for long amines were found. The results show good agreement for the experimental dielectric constant and mass density with a percentage error less than 1%, whereas for the surface tension the error is up to 4%. For the short amines, methylamine and ethylamine, the new charges were obtained from a fitting function calculated from the long amines results. For these molecules, the values of the dielectric constant and the surface tension present errors of the order of 10% with the experimental data. Miscibility of the amines was also tested with the new parameters and the results show reasonable agreement with experiments.

cond-mat.soft↗

arXiv2023

Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2 models for the DMSO molecule combined with the TIP4P-2005 water model are considered. The excess mixing volume and the apparent molar volumes of the species are reported. We have established that the P1-TIP4P-2005 model for the mixture provides a very good description of the location of the minimum of apparent molar volume for DMSO species indicating the anomaly. Most important is that the temperature interval where the hydrophobic effect exists, is correctly captured with this modelling, in contrast to the P2-TIP4P-2005 model.

cond-mat.soft↗

arXiv2022

Revisiting the composition dependence of the properties of water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule combined with the TIP4P-2005 and TIP4P/$\varepsilon$ water models is considered. We restrict calculations to atmospheric pressure, 0.1013 MPa, and room temperature, 298.15 K. Composition trends of density, excess mixing volume and excess mixing enthalpy, partial molar volumes and partial molar enthalpies of species, apparent molar volumes are reported. Besides, we explore composition trends of the self-diffusion of species, the static dielectric constant and the surface tension. Evolution of the microscopic structure of the mixture with composition is analyzed in terms of radial distributions functions, coordination numbers and the fractions of hydrogen-bonded molecules. We intend to capture the peculiarities of mixing the species in the mixture upon the DMSO molar fraction and the anomalous behaviors, if manifested in each of the properties under study. The quality of several combinations of the models for species is evaluated in detail to establish the possibility of necessary improvements.

cond-mat.soft↗

arXiv2021

Adsorption of metallic ions from aqueous solution on surfactant aggregates: a molecular dynamics study

Metallic ion adsorption on surfactant aggregates were studied with Molecular dynamics simulations. Using ionic salts, such as lead sulfate (PbSO$_4$) and aluminum sulfate [Al$_2$(SO$_4$)$_3$], adsorption of lead and aluminum were investigated at different salt concentrations and different surfactant aggregates (micelles) sizes. The micelles were constructed with spherical shapes composed of sodium dodecyl sulfate (SDS) anionic surfactants. The electrostatic interactions between the positive ions and the negative SDS headgroups promote capture of the metal particles on the aggregate surface. Metal adsorption was analyzed in terms of radial density profiles, partial pair distribution functions and adsorption isotherms. It is showed that SDS micelles adsorb better lead than aluminum ions regardless of the size of the aggregates and salt concentrations.

cond-mat.soft↗

arXiv2020

On the properties of methanolic NaCl solution by molecular dynamics simulations

Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields for methanol are involved. Concerning ion solutes we used the Joung-Cheatham, Smith-Dang models as well as the model from the laboratory of Vrabec. Our principal focus is to evaluate the quality of predictions of different combinations of models for basic properties of these solutions. Specifically, we explored the change of density on molality, the structural properties in terms of various pair distribution functions, the coordination numbers, the number of ion pairs and the average number of hydrogen bonds. In addition, changes of the self-diffusion coefficients of species, the solvent dielectric constant and the evolution of the surface tension with ion concentration are described.

cond-mat.soft↗

arXiv2019

Molecular dynamics simulations of the properties of water-methanol mixtures. Effects of force fields

Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the all-atom force field model for methanol. Our principal focus is to evaluate the quality of predictions of different combinations of model force fields concerning the composition dependence of basic properties of this system. Specifically, we explored the composition effects on density, excess molar volume and excess entropy, as well as on the surface tension and static dielectric constant. In addition, the structural properties are described in terms of the coordination numbers and the average number of hydrogen bonds between molecules of constituent species. Finally, the composition dependence of self-diffusion coefficients of the species is evaluated. All theoretical predictions are tested with respect to experimental data.

cond-mat.soft↗

arXiv2017

On the composition dependence of the microscopic structure, thermodynamic, dynamic and dielectric properties of water-dimethyl formamide model mixtures. Molecular dynamics simulation results

Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together with two united atom models for DMF [Chalaris M., Samios J., J. Chem. Phys., 2000, 112, 8581; Cordeiro J., Int. J. Quantum Chem., 1997, 65, 709] were used. Our principal analyses concern the behaviour of structural properties in terms of radial distribution functions, and the number of hydrogen bonds between molecules of different species as well as thermodynamic properties. Namely, we explore the density, excess mixing molar volume and enthalpy, the heat capacity and excess mixing heat capacity. Finally, the self-diffusion coefficients of species and the dielectric constant of the system are discussed. In addition, surface tension of water-DMF mixtures has been calculated and analyzed.

cond-mat.soft↗

arXiv2017

Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures

Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the modified TraPPE model for DME were applied. Our principal focus was to explore the trends of behaviour of the structural properties in terms of the radial distribution functions, coordination numbers and number of hydrogen bonds between molecules of different species, and of conformations of DME molecules. Thermodynamic properties, such as density, molar volume, enthalpy of mixing and heat capacity at constant pressure have been examined. Finally, the self-diffusion coefficients of species and the dielectric constant of the system were calculated and analyzed.

cond-mat.soft↗

arXiv2016

Computational studies on the behaviour of anionic and nonionic surfactants at the SiO$_{2}$ (silicon dioxide)/water interface

Molecular dynamics simulations to study the behaviour of anionic (Sodium Dodecylsulfate, SDS) and nonionic (Monooleate of Sorbitan, SPAN80) surfactants close to a SiO$_{2}$ (silicon dioxide) surface were carried out. Simulations showed that a water layer was first adsorbed on the surface and then the surfactants were attached on that layer. Moreover, it was observed that water behaviour close to the surface influenced the surfactant adsorption since a semi-spherical micelle was formed on the SiO$_{2}$ surface with SDS molecules whereas a cylindrical micelle was formed with SPAN80 molecules. Adsorption of the micelles was conducted in terms of structural properties (density profiles and angular distributions) and dynamical behaviour (diffusion coefficients) of the systems. Finally, it was also shown that some water molecules moved inside the solid surface and located at specific sites of the solid surface.

cond-mat.soft↗

arXiv2015

On the composition dependence of thermodynamic, dynamic and dielectric properties of water-methanol model mixtures. Molecular dynamics simulation results

We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient conditions. The SPC/E and TIP4P/Ew water models are used in combination with the OPLS united atom modelling for methanol. Changes of the average number of hydrogen bonds between particles of different species and of the fractions of differently bonded molecules are put in correspondence with the behavior of excess mixing volume and enthalpy, of self-diffusion coefficients and rotational relaxation times. From the detailed analyses of the results obtained in this work, we conclude that an improvement of the description of an ample set of properties of water-methanol mixtures can possibly be reached, if a more sophisticated, carefully parameterized, e.g., all atom, model for methanol is used. Moreover, exploration of parametrization of the methanol force field, with simultaneous application of different combination rules for methanol-water cross interactions, is required.

cond-mat.soft↗

arXiv2015

Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results

We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding states of a single molecule as well as the angular distribution of molecules by using the constant pressure molecular dynamics simulations. The evolution of the structure is put in correspondence with the dependence of water density on high temperatures down to the region of temperatures where the system becomes supercooled. It is shown that the fraction of molecules with three and four bonds determine the maximum density for both models. Moreover, the temperature dependence of the dielectric constant is obtained and analyzed.

cond-mat.soft↗

arXiv2010

Evolution of Dust Temperature of Galaxies through Cosmic Time as seen by Herschel

We study the dust properties of galaxies in the redshift range 0.1 0.5 with L_IR>5x10^{10} L_\odot, appears to be 2-5 K colder than that of AKARI-selected local galaxies with similar luminosities; and the dispersion in T_dust for high-z galaxies increases with L_IR due to the existence of cold galaxies that are not seen among local galaxies. We show that this large dispersion of the L_IR-T_dust relation can bridge the gap between local star-forming galaxies and high-z submillimeter galaxies (SMGs). We also find that three SMGs with very low T_dust (<20 K) covered in this study have close neighbouring sources with similar 24-\mum brightness, which could lead to an overestimation of FIR/(sub)millimeter fluxes of the SMGs.

astro-ph.CO↗

arXiv2010

Herschel FIR counterparts of selected Ly-alpha emitters at z~2.2. Fast evolution since z~3 or missed obscured AGNs?

Ly-alpha emitters (LAEs) are seen everywhere in the redshift domain from local to z~7. Far-infrared (FIR) counterparts of LAEs at different epochs could provide direct clues on dust content, extinction, and spectral energy distribution (SED) for these galaxies. We search for FIR counterparts of LAEs that are optically detected in the GOODS-North field at redshift z~2.2 using data from the Herschel Space Telescope with the Photodetector Array Camera and Spectrometer (PACS). The LAE candidates were isolated via color-magnitude diagram using the medium-band photometry from the ALHAMBRA Survey, ancillary data on GOODS-North, and stellar population models. According to the fitting of these spectral synthesis models and FIR/optical diagnostics, most of them seem to be obscured galaxies whose spectra are AGN-dominated. From the analysis of the optical data, we have observed a fraction of AGN or composite over source total number of ~0.75 in the LAE population at z~2.2, which is marginally consistent with the fraction previously observed at z=2.25 and even at low redshift (0.2<z<0.45), but significantly different from the one observed at redshift ~3, which could be compatible either with a scenario of rapid change in the AGN fraction between the epochs involved or with a non detection of obscured AGN in other z=2-3 LAE samples due to lack of deep FIR observations. We found three robust FIR (PACS) counterparts at z~2.2 in GOODS-North. This demonstrates the possibility of finding dust emission in LAEs even at higher redshifts.

astro-ph.CO↗

arXiv2010

A First Glimpse into the far-IR properties of high-z UV-selected Galaxies: Herschel/PACS observations of z~3 LBGs

We present first insights into the far-IR properties for a sample of IRAC and MIPS-24um detected Lyman Break Galaxies (LBGs) at z ~ 3, as derived from observations in the northern field of the Great Observatories Origins Survey (GOODS-N) carried out with the PACS instrument on board the Herschel Space Observatory. Although none of our galaxies are detected by Herschel, we employ a stacking technique to construct, for the first time, the average spectral energy distribution of infrared luminous LBGs from UV to radio wavelengths. We derive a median IR luminosity of L_{IR} = 1.6 x 10^12 Lo, placing the population in the class of ultra luminous infrared galaxies (ULIRGs). Complementing our study with existing multi-wavelength data, we put constraints on the dust temperature of the population and find that for their L_{IR}, MIPS-LBGs are warmer than submm-luminous galaxies while they fall in the locus of the L_{IR}-T_{d} relation of the local ULIRGs. This, along with estimates based on the average SED, explains the marginal detection of LBGs in current sub-mm surveys and suggests that these latter studies introduce a bias towards the detection of colder ULIRGs in the high-z universe, while missing high-z ULIRGS with warmer dust.

astro-ph.CO↗

arXiv2010

Unveiling Far-Infrared Counterparts of Bright Submillimeter Galaxies Using PACS Imaging

We present a search for Herschel-PACS counterparts of dust-obscured, high-redshift objects previously selected at submillimeter and millimeter wavelengths in the Great Observatories Origins Deep Survey North field. We detect 22 of 56 submillimeter galaxies (39%) with a SNR of >=3 at 100 micron down to 3.0 mJy, and/or at 160 micron down to 5.7 mJy. The fraction of SMGs seen at 160 micron is higher than that at 100 micron. About 50% of radio-identified SMGs are associated with PACS sources. We find a trend between the SCUBA/PACS flux ratio and redshift, suggesting that these flux ratios could be used as a coarse redshift indicator. PACS undetected submm/mm selected sources tend to lie at higher redshifts than the PACS detected ones. A total of 12 sources (21% of our SMG sample) remain unidentified and the fact that they are blank fields at Herschel-PACS and VLA 20 cm wavelength may imply higher redshifts for them than for the average SMG population (e.g., z>3-4). The Herschel-PACS imaging of these dust-obscured starbursts at high-redshifts suggests that their far-infrared spectral energy distributions have significantly different shapes than template libraries of local infrared galaxies.

astro-ph.CO↗

arXiv2010

Herschel deep far-infrared counts through the Abell 2218 cluster-lens

Gravitational lensing by massive galaxy clusters allows study of the population of intrinsically faint infrared galaxies that lie below the sensitivity and confusion limits of current infrared and submillimeter telescopes. We present ultra-deep PACS 100 and 160 microns observations toward the cluster lens Abell 2218, to penetrate the Herschel confusion limit. We derive source counts down to a flux density of 1 mJy at 100 microns and 2 mJy at 160 microns, aided by strong gravitational lensing. At these levels, source densities are 20 and 10 beams/source in the two bands, approaching source density confusion at 160 microns. The slope of the counts below the turnover of the Euclidean-normalized differential curve is constrained in both bands and is consistent with most of the recent backwards evolutionary models. By integrating number counts over the flux range accessed by Abell 2218 lensing (0.94-35 mJy at 100 microns and 1.47-35 mJy at 160 microns, we retrieve a cosmic infrared background (CIB) surface brightness of ~8.0 and ~9.9 nW m^-2 sr^-1, in the respective bands. These values correspond to 55% (+/- 24%) and 77% (+/- 31%) of DIRBE direct measurements. Combining Abell 2218 results with wider/shallower fields, these figures increase to 62% (+/- 25%) and 88% (+/- 32%) CIB total fractions, resolved at 100 and 160 microns, disregarding the high uncertainties of DIRBE absolute values.

astro-ph.CO↗

arXiv2010

Herschel PEP: The star-formation rates of 1.5<z<2.5 massive galaxies

The star formation rate (SFR) is a key parameter in the study of galaxy evolution. The accuracy of SFR measurements at z~2 has been questioned following a disagreement between observations and theoretical models. The latter predict SFRs at this redshift that are typically a factor 4 or more lower than the measurements. We present star-formation rates based on calorimetric measurements of the far-infrared (FIR) luminosities for massive 1.5 12.2 L_sun. The SFGs and AGNs tend to exhibit the same 24 micron excess. The UV SFRs are in closer agreement with the FIR-based SFRs. Using a Calzetti UV extinction correction results in a mean excess of up to 0.3 dex and a scatter of 0.35 dex from the FIR SFRs. The previous UV SFRs are thus confirmed and the mean excess, while narrowing the gap, is insufficient to explain the discrepancy between the observed SFRs and simulation predictions.

astro-ph.CO↗