arXiv subjects

M. Aguilar

Publications and source records attributed to M. Aguilar.

11 recordsLinked to original sources

arXiv2026

Pressure effects in the properties of simple monohydric alcohols. Lessons from molecular dynamics simulations of united atom type UAM-EW model

We explore the pressure dependence of a set of properties of simple monohydric alcohols, namely of methanol, ethanol and 1-propanol, by using isobaric-isothermal molecular dynamics computer simulations. A recently proposed united atom, non-polarizable force field for each of alcohols [V. Garc\'{i}a-Melgarejo et al., J. Mol. Liq., 323, 114576 (2021)] is applied. Accuracy of the force field is evaluated by comparing the simulation results and available experimental data from the literature. Specifically, the density of alcohols upon increasing pressure, the isothermal compressibility, the static dielectric constant and self-diffusion coefficient are investigated starting from 1 bar up to 3 kbar. Evolution of the microscopic structure under pressure is discussed in terms of the pair distribution functions and some coordination numbers. Conclusions of the present modelling and necessary developments to consider in future work are commented on.

cond-mat.soft↗

arXiv2026

II. Temperature trends in the properties of simple monohydric alcohols. Molecular dynamics simulations of united atom UAMI-EW model

We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are studied. The recently proposed united atom, non-polarizable force field for each of alcohols [V. Garc\'{i}a-Melgarejo et al., J. Mol. Liq., 2021, 323, 114576] is applied for this purpose. Accuracy of the force field is discussed comparing predictions from simulations and experimental data for density, dielectric constant, surface tension, and self-diffusion coefficient. Supplementary insights concerning applicability of the model are obtained by exploration of the composition dependence of various properties for MeOH-PrOH mixtures. Peculiarities of mixing of species in this system are elucidated in terms of density, excess mixing volume and excess mixing enthalpy. Static dielectric constant of the mixture and the corresponding excess are obtained. Perspectives of modelling are commented finally.

cond-mat.soft↗

arXiv2024

Molecular dynamics simulations of water-ethanol mixtures. I. Composition trends in thermodynamic properties

We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the TraPPE data basis for the ethanol molecule combined with the TIP4P-2005 and SPC/E water models is considered. We restrict our calculations to atmospheric pressure, 0.1013 MPa, and room temperature, 298.15 K. Composition trends of the behavior of density, excess mixing volume, apparent molar volumes are described. On the other hand, the excess mixing enthalpy and partial molar enthalpies of species are reported. Besides, we explore the coefficient of isobaric thermal expansion, isothermal heat capacity, adiabatic bulk modulus and heat capacity at constant pressure. In addition, the self-diffusion coefficients of species, the static dielectric constant and the surface tension are described. We intend to get insights into peculiarities of mixing of species in the mixture upon changes of ethanol molar fraction. The quality of predictions of the models is critically evaluated by detailed comparisons with experimental results. Then, necessary improvements of the modelling are discussed.

cond-mat.soft↗

arXiv2024

Revisiting the wetting behavior of solid surfaces by water-like models within a density functional theory

We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with non-associative square-well attraction parametrized by Clark et al. [Mol. Phys., 2006, 104, 3561] are considered. The fluid-solid potential is assumed to have a 10-4-3 functional form. The growth of water film on the substrate upon changing the chemical potential is described. The wetting and prewetting critical temperatures, as well as the prewetting phase diagram are evaluated for different fluid-solid attraction strength from the analysis of the adsorption isotherms. Moreover, the temperature dependence of the contact angle is obtained from the Young equation. It yields estimates for the wetting temperature as well. Theoretical findings are compared with experimental results and in a few cases with data from computer simulations. The theory is successful and quite accurate in describing the wetting temperature and contact angle changes with temperature for different values of fluid-substrate attraction. Moreover, the method provides an easy tool to study other associating fluids on solids of importance for chemical engineering, in comparison with laboratory experiments and computer simulations.

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

The POLARBEAR-2 and Simons Array Focal Plane Fabrication Status

We present on the status of POLARBEAR-2 A (PB2-A) focal plane fabrication. The PB2-A is the first of three telescopes in the Simon Array (SA), which is an array of three cosmic microwave background (CMB) polarization sensitive telescopes located at the POLARBEAR (PB) site in Northern Chile. As the successor to the PB experiment, each telescope and receiver combination is named as PB2-A, PB2-B, and PB2-C. PB2-A and -B will have nearly identical receivers operating at 90 and 150 GHz while PB2-C will house a receiver operating at 220 and 270 GHz. Each receiver contains a focal plane consisting of seven close-hex packed lenslet coupled sinuous antenna transition edge sensor bolometer arrays. Each array contains 271 di-chroic optical pixels each of which have four TES bolometers for a total of 7588 detectors per receiver. We have produced a set of two types of candidate arrays for PB2-A. The first we call Version 11 (V11) and uses a silicon oxide (SiOx) for the transmission lines and cross-over process for orthogonal polarizations. The second we call Version 13 (V13) and uses silicon nitride (SiNx) for the transmission lines and cross-under process for orthogonal polarizations. We have produced enough of each type of array to fully populate the focal plane of the PB2-A receiver. The average wirebond yield for V11 and V13 arrays is 93.2% and 95.6% respectively. The V11 arrays had a superconducting transition temperature (Tc) of 452 +/- 15 mK, a normal resistance (Rn) of 1.25 +/- 0.20 Ohms, and saturations powers of 5.2 +/- 1.0 pW and 13 +/- 1.2 pW for the 90 and 150 GHz bands respectively. The V13 arrays had a superconducting transition temperature (Tc) of 456 +/-6 mK, a normal resistance (Rn) of 1.1 +/- 0.2 Ohms, and saturations powers of 10.8 +/- 1.8 pW and 22.9 +/- 2.6 pW for the 90 and 150 GHz bands respectively.

astro-ph.IM↗

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

On the apparent molar volume of methanol in water-methanol mixtures. Composition and temperature effects from molecular dynamics study

We explore the effects of composition and temperature on the apparent molar volumes of species of water-methanol mixtures. Isothermal-isobaric molecular dynamics simulations are used with this purpose. Several combinations of models for water and for methanol are explored. Validity of predictions concerned with a puzzling minimum of apparent molar volume of methanol in water-rich solutions is tested against experimental results.

cond-mat.soft↗

arXiv2020

Towards the description of water adsorption in slit-like nanochannels with grafted molecular brushes. Density functional theory

We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like fluid model adopted from the work of Clark et al. [Mol. Phys., 2006, 104, 3561] adequately reproduces the bulk vapour-liquid coexistence envelope. The polymer layer consists of chain molecules in the framework of pearl-necklace model. Each chain molecule is chemically bonded to the pore walls by a single terminating segment. Our principal focus is in the study of the dependence of polymer layer height on grafting density and in the microscopic structure of the interface between adsorbed fluid and brushes. Thermal response of these properties upon adsorption is investigated in detail. The results are of importance to understand shrinking and swelling of the molecular brushes in the nanochannels.

cond-mat.soft↗

arXiv2017

A Measurement of the Cosmic Microwave Background $B$-Mode Polarization Power Spectrum at Sub-Degree Scales from 2 years of POLARBEAR Data

We report an improved measurement of the cosmic microwave background (CMB) $B$-mode polarization power spectrum with the POLARBEAR experiment at 150 GHz. By adding new data collected during the second season of observations (2013-2014) to re-analyzed data from the first season (2012-2013), we have reduced twofold the band-power uncertainties. The band powers are reported over angular multipoles $500 \leq \ell \leq 2100$, where the dominant $B$-mode signal is expected to be due to the gravitational lensing of $E$-modes. We reject the null hypothesis of no $B$-mode polarization at a confidence of 3.1$σ$ including both statistical and systematic uncertainties. We test the consistency of the measured $B$-modes with the $Λ$ Cold Dark Matter ($Λ$CDM) framework by fitting for a single lensing amplitude parameter $A_L$ relative to the Planck best-fit model prediction. We obtain $A_L = 0.60 ^{+0.26} _{-0.24} ({\rm stat}) ^{+0.00} _{-0.04}({\rm inst}) \pm 0.14 ({\rm foreground}) \pm 0.04 ({\rm multi})$, where $A_{L}=1$ is the fiducial $Λ$CDM value, and the details of the reported uncertainties are explained later in the manuscript.

astro-ph.CO↗

arXiv2004

The effect of the Galactic gas distribution on the expected cosmic rays spectrum

We will analyze the importance of varying the diffuse gas radial distribution on the resulting expected cosmic rays spectrum. We use the recent HI density data published by Nakanishi et al. (2004), and include them in the cosmic rays propagation code GALPROP (Strong & Moskalenko 1998). We will obtain those models that reproduce the characteristics shown by the cosmic rays data, and we will then extract information about the Galaxy structure.

astro-ph↗