Marti Rabassa, Jordi
Total activity: 137
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23
Professional category
University lecturer
Research group
SIMCON - Computer Simulation in Condensed Matter Research Group
Department
Department of Physics and Nuclear Engineering
School
Barcelona School of Informatics (FIB)
E-mail
jordi.martiupc.edu
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Orcid
0000-0002-3721-9634 Open in new window
Scopus Author ID
7202923518 Open in new window

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    Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranes  Open access

     Yang, Jing; Calero Borrallo, Carles; Marti Rabassa, Jordi
    Journal of chemical physics
    Vol. 140, num. 10, p. 104901-1-104901-13
    DOI: 10.1063/1.4867385
    Date of publication: 2014-03-10
    Journal article

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    Microscopic structure and dynamics of water and lipids in a fully hydrated dimyristoylphosphatidylcholine phospholipid lipid bilayer membrane in the liquid-crystalline phase have been analyzed with all-atom molecular dynamics simulations based on the recently parameterized CHARMM36 force field. The diffusive dynamics of the membrane lipids and of its hydration water, their reorientational motions as well as their corresponding spectral densities, related to the absorption of radiation, have been considered for the first time using the present force field. In addition, structural properties such as density and pressure profiles, a deuterium-order parameter, surface tension, and the extent of water penetration in the membrane have been analyzed. Molecular self-diffusion, reorientational motions, and spectral densities of atomic species reveal a variety of time scales playing a role in membrane dynamics. The mechanisms of lipid motion strongly depend on the time scale considered, from fast ballistic translation at the scale of picoseconds (effective diffusion coefficients of the order of 10-5 cm2/s) to diffusive flow of a few lipids forming nanodomains at the scale of hundreds of nanoseconds (diffusion coefficients of the order of 10-8 cm2/s). In the intermediate regime of sub-diffusion, collisions with nearest neighbors prevent the lipids to achieve full diffusion. Lipid reorientations along selected directions agree well with reported nuclear magnetic resonance data and indicate two different time scales, one about 1 ns and a second one in the range of 2¿8 ns. We associated the two time scales of reorientational motions with angular distributions of selected vectors. Calculated spectral densities corresponding to lipid and water reveal an overall good qualitative agreement with Fourier transform infrared spectroscopy experiments. Our simulations indicate a blue-shift of the low frequency spectral bands of hydration water as a result of its interaction with lipids. We have thoroughly analyzed the physical meaning of all spectral features from lipid atomic sites and correlated them with experimental data. Our findings include a ¿wagging of the tails¿ frequency around 30 cm-1, which essentially corresponds to motions of the tail-group along the instantaneous plane formed by the two lipid tails, i.e., in-plane oscillations are clearly of bigger importance than those along the normal-to-the plane direction.

    Microscopic structure and dynamics of water and lipids in a fully hydrated dimyristoylphosphatidylcholine phospholipid lipid bilayer membrane in the liquid-crystalline phase have been analyzed with all-atom molecular dynamics simulations based on the recently parameterized CHARMM36 force field. The diffusive dynamics of the membrane lipids and of its hydration water, their reorientational motions as well as their corresponding spectral densities, related to the absorption of radiation, have been considered for the first time using the present force field. In addition, structural properties such as density and pressure profiles, a deuterium-order parameter, surface tension, and the extent of water penetration in the membrane have been analyzed. Molecular self-diffusion, reorientational motions, and spectral densities of atomic species reveal a variety of time scales playing a role in membrane dynamics. The mechanisms of lipid motion strongly depend on the time scale considered, from fast ballistic translation at the scale of picoseconds (effective diffusion coefficients of the order of 10-5 cm2/s) to diffusive flow of a few lipids forming nanodomains at the scale of hundreds of nanoseconds (diffusion coefficients of the order of 10-8 cm2/s). In the intermediate regime of sub-diffusion, collisions with nearest neighbors prevent the lipids to achieve full diffusion. Lipid reorientations along selected directions agree well with reported nuclear magnetic resonance data and indicate two different time scales, one about 1 ns and a second one in the range of 2–8 ns. We associated the two time scales of reorientational motions with angular distributions of selected vectors. Calculated spectral densities corresponding to lipid and water reveal an overall good qualitative agreement with Fourier transform infrared spectroscopy experiments. Our simulations indicate a blue-shift of the low frequency spectral bands of hydration water as a result of its interaction with lipids. We have thoroughly analyzed the physical meaning of all spectral features from lipid atomic sites and correlated them with experimental data. Our findings include a “wagging of the tails” frequency around 30 cm-1, which essentially corresponds to motions of the tail-group along the instantaneous plane formed by the two lipid tails, i.e., in-plane oscillations are clearly of bigger importance than those along the normal-to-the plane direction.

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    WM Program manual  Open access

     Tahat, Amani; Marti Rabassa, Jordi; Tahat, Mohammed
    DOI: 10.3923/itj.2012.1553.1569
    Date: 2014-02-26
    Report

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    This manual describes how to run the new produced GUI C++ program that so called 'WM' program. Section two describes the instructions of the program installation. Section three illustrates test runs description including running the program WM, sample of the input, output files, in addition to some generated graphs followed by the main form of the program created by using the Borland C++ Builder 6.

    This manual describes how to run the new produced GUI C++ program that so called 'WM' program. Section two describes the instructions of the program installation. Section three illustrates test runs description including running the program WM, sample of the input, output files, in addition to some generated graphs followed by the main form of the program created by using the Borland C++ Builder 6.

    Manual d'un codi obert relacionat amb l'article: Information technology journal, 11 (11#, 1553-1569 #2012) doi: 10.3923/itj.2012.1553.1569.

  • Dynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous ices

     Tahat, Amani; Marti Rabassa, Jordi
    Physical review E: statistical, nonlinear, and soft matter physics
    Vol. 89, num. 5, p. 052130-1-052130-10
    DOI: 10.1103/PhysRevE.89.052130
    Date of publication: 2014-05-19
    Journal article

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    The microscopic dynamics of an excess proton in water and in low-density amorphous ices has been studied by means of a series of molecular dynamics simulations. Interaction of water with the proton species was modelled using a multistate empirical valence bond Hamiltonian model. The analysis of the effects of low temperatures on proton diffusion and transfer rates has been considered for a temperature range between 100 and 298 K at the constant density of 1 g cm -3 . We observed a marked slowdown of proton transfer rates at low temperatures, but some episodes are still seen at 100 K. In a similar fashion, mobility of the lone proton gets significantly reduced when temperature decreases below 273 K. The proton transfer in low-density amorphous ice is an activated process with energy barriers between 1¿10 kJ/mol depending of the temperature range considered and eventually showing Arrhenius-like behavior. Spectroscopic data indicated the survival of both Zundel and Eigen structures along the whole temperature range, revealed by significant spectral frequency shifts.

  • Pattern recognition and data mining software based on artificial neural networks applied to proton transfer in aqueous environments

     Tahat, Amani; Marti Rabassa, Jordi; Khwaldeh, Ali; Tahat, Kaher
    Chinese Physics B
    Vol. 23, num. 4, p. 046101-1-046101-12
    DOI: 10.1088/1674-1056/23/4/046101
    Date of publication: 2014-02-10
    Journal article

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    In computational physics proton transfer phenomena could be viewed as pattern classification problems based on a set of input features allowing to classify the proton motion into two categories: transfer`occurred¿and transfer`not occurred¿. The goal of this paper is to evaluate the use of artificial neural networks in the classification of proton transfer events, based on the feed-forward back propagation neural network, used as a classifier to distinguish between the two transfer cases. In this paper, we use a new developed data mining and pattern recognition tool for automating, controlling, and drawing charts of the output data of an Empirical Valence Bond existing code. The study analyzes the need of pattern recognition in aqueous proton transfer processes and how the learning approach in error back propagation (multilayer perceptron algorithms) could be satisfactorily employed in the present case. We present a tool for pattern recognition and validate the code including a real physical case study. The results of applying the artificial neural networks methodology to crowd patterns based upon selected physical properties (e.g., temperature, density) show the abilities of the network to learn proton transfer patterns corresponding to properties of the aqueous environments, which is in turn proved to be fully compatible with previous proton transfer studies.

  • Characterization of the methane-graphene hydrophobic interaction in aqueous solution from ab initio simulations

     Calero Borrallo, Carles; Masia, Marco; Marti Rabassa, Jordi; Guardia Manuel, Elvira
    WaterEurope 2014
    p. 56
    Presentation's date: 2014-06-13
    Presentation of work at congresses

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    The interaction between a methane molecule and a graphene plane in liquid water has been characterized employing DFT-based free energy Molecular Dynamics calculations. This system represents a good model to understand the generic interaction between a small hydrophobic solute (methane molecule) and an extense hydrophobic surface (graphene plane). The structural and dynamical properties of graphene and methane hydration water are analyzed and found to be closely related to the main features of the potential of mean force. The results could be used in coarse-grained models to take into account the effect of the hydrophobic interaction in realistic systems relevant to experiment.

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    Size effects on water adsorbed on hydrophobic probes at the nanometric scale  Open access

     Calero Borallo, Carlos; Gordillo, Carmen; Marti Rabassa, Jordi
    Journal of chemical physics
    Vol. 138, num. 21, p. 214702-1-214702-8
    DOI: 10.1063/1.4807092
    Date of publication: 2013-06-03
    Journal article

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    Molecular dynamics simulations of liquid water at ambient conditions, adsorbed at the external walls of (n,n) single-walled armchair carbon nanotubes have been performed for n = 5, 9, 12. The comparison with the case of water adsorbed on graphene has also been included. The analysis of Helmholtz free energies reveals qualitatively different ranges of thermodynamical stability, eventually starting at a given threshold surface density. We observed that, in the framework of the force field considered here, water does not wet graphene nor (12,12) tubes, but it can coat thinner tubes such as (9,9) and (5,5), which indicates that the width of the carbon nanotube plays a role on wetting. On the other hand, density profiles, orientational distributions of water, and hydrogen-bond populations indicate significant changes of structure of water for the different surfaces. Further, we computed self-diffusion of water and spectral densities of water and carbon molecules, which again revealed different qualitative behavior of interfacial water depending on the size of the nanotube. The crossover size corresponds to tube diameters of around 1 nm.

  • Characterization of the methane¿graphene hydrophobic interaction in aqueous solution from ab initio simulations

     Calero Borrallo, Carles; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Masia, Marco
    Journal of chemical theory and computation
    Vol. 9, num. 11, p. 5070-5075
    DOI: 10.1021/ct400554q
    Date of publication: 2013-09-17
    Journal article

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    In this article, the interaction between a methane molecule and a graphene plane in liquid water has been characterized employing DFT-based free energy Molecular Dynamics calculations. This system represents a good model to understand the generic interaction between a small hydrophobic solute (methane molecule) and an extense hydrophobic surface (graphene plane). The structural and dynamical properties of graphene and methane hydration water are analyzed and found to be closely related to the main features of the potential of mean force. The results could be used in coarse-grained models to take into account the effect of the hydrophobic interaction in realistic systems relevant to experiment.

    In this article, the interaction between a methane molecule and a graphene plane in liquid water has been characterized employing DFT-based free energy Molecular Dynamics calculations. This system represents a good model to understand the generic interaction between a small hydrophobic solute (methane molecule) and an extense hydrophobic surface (graphene plane). The structural and dynamical properties of graphene and methane hydration water are analyzed and found to be closely related to the main features of the potential of mean force. The results could be used in coarse-grained models to take into account the effect of the hydrophobic interaction in realistic systems relevant to experiment.

  • Atomic data mining numerical methods, source code SQlite with Python

     Khwaldeh, Ali; Tahat, Amani; Marti Rabassa, Jordi; Tahat, Mofleh
    Procedia - Social and behavioral sciences
    Vol. 73, p. 232-239
    DOI: 10.1016/j.sbspro.2013.02.046
    Date of publication: 2013-02-27
    Journal article

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    This paper introduces a recently published Python data mining book (chapters, topics, samples of Python source code written by its authors) to be used in data mining via world wide web and any specific database in several disciplines (economic, physics, education, marketing. etc). The book started with an introduction to data mining by explaining some of the data mining tasks involved classification, dependence modelling, clustering and discovery of association rules. The book addressed that using Python in data mining has been gaining some interest from data miner community due to its open source, general purpose programming and web scripting language; furthermore, it is a cross platform and it can be run on a wide variety of operating systens such as Linux, Windows, FreeBSD, Macintosh, Solaris, OS/2, Amiga, AROS, AS/400, BeOS, OS/390, z/OS, Palm OS, QNX, VMS, Psion, Acorn RISC OS, VxWorks, PlayStation, Sharp Zaurus, Windows CE and even PocketPC. Finally this book can be considered as a teaching textbook for data mining in which several methods such as machine learning and statistics are used to extract high-level knowledge from real-world datasets.

  • AJAC: atomic data calculation tool in Python

     Tahat, Amani; Marti Rabassa, Jordi; Tahat, Kaher; Khwaldeh, Ali
    Chinese Physics B
    Vol. 22, num. 4, p. 048901-1-048901-13
    DOI: 10.1088/1674-1056/22/4/048901
    Date of publication: 2013-04-01
    Journal article

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    In this work, new features and extensions of a currently used online atomic database management system are reported. A multiplatform flexible computation package is added to the present system, to allow the calculation of various atomic radiative and collisional processes, based on simplifying the use of some existing atomic codes adopted from the literature. The interaction between users and data is facilitated by a rather extensive Python graphical user interface working online and could be installed in personal computers of different classes. In particular, this study gives an overview of the use of one model of the package models (i.e., electron impact collissional excitation model). The accuracy of computing capability of the electron impact colisional excitation in the adopted model, which follows the distorted wave approximation approach, is enhanced by implementing the Dirac R-matrix approximation approach. The validity and utility of this approach are presented through a comparison of the current computed results with earlier available theoretical and experimental results. Finally, the source code is made available under the general public license and being distributed freely in the hope that it will be useful to a wide community of laboratory and astrophysical plasma diagnostics.

  • Methane-graphene potential of mean force from DFT-based molecular dynamics simulations

     Calero Borallo, Carlos; Masia, Marco; Marti Rabassa, Jordi; Guardia Manuel, Elvira
    WaterSpain
    p. 33
    Presentation's date: 2013-02-08
    Presentation of work at congresses

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  • Graphene

     Marti Rabassa, Jordi
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  • Dataset Papers in Physical Chemistry

     Marti Rabassa, Jordi
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  • Confinement effects on the structure and dynamics of water and aqueous ionic solutions

     Sala Viñas, Jonàs
    Department of Physics and Nuclear Engineering, Universitat Politècnica de Catalunya
    Theses

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    Excess protons in mesoscopic water-acetone nanoclusters  Open access

     Semino, Rocío; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Laria, Daniel
    Journal of chemical physics
    Vol. 137, num. 19, p. 1-8
    DOI: 10.1063/1.4766201
    Date of publication: 2012-11-19
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    We carried out molecular dynamics simulation experiments to examine equilibrium and dynamical characteristics of the solvation of excess protons in mesoscopic, [m:n] binary polar clusters comprising m = 50 water molecules and n = 6, 25, and 100 acetone molecules. Contrasting from what is found in conventional macroscopic phases, the characteristics of the proton solvation are dictated, to a large extent, by the nature of the concentration fluctuations prevailing within the clusters. At low acetone contents, the overall cluster morphology corresponds to a segregated aqueous nucleus coated by an external aprotic phase. Under these circumstances, the proton remains localized at the surface of the water core, in a region locally deprived from acetone molecules. At higher acetone concentrations, we found clear evidence of the onset of the mixing process. The cluster structures present aqueous domains with irregular shape, fully embedded within the acetone phase. Still, the proton remains coordinated to the aqueous phase, with its closest solvation shell composed exclusively by three water molecules. As the relative concentration of acetone increases, the time scales characterizing proton transfer events between neighboring water molecules show considerable retardations, stretching into the nanosecond time domain already for n ∼ 25. In water-rich aggregates, and similarly to what is found in the bulk, proton transfers are controlled by acetone/water exchange processes taking place at the second solvation shell of the proton. As a distinctive feature of the transfer mechanism, translocation pathways also include diffusive motions of the proton from the surface down into inner regions of the underlying water domain.

  • Software refactoring: solving the time-dependent Schrodinger equation via fast Fourier transforms and parallel programming

     Khwaldeh, Ali; Tahat, Amani; Marti Rabassa, Jordi
    Journal of applied sciences
    Vol. 12, num. 20, p. 2115-2127
    DOI: 10.3923/jas.2012.2115.2127
    Date of publication: 2012-10-30
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  • Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field

     Sala Viñas, Jonàs; Guardia Manuel, Elvira; Marti Rabassa, Jordi; Spångberg, Daniel; Masia, Marco
    Journal of chemical physics
    Vol. 136, num. 5, p. 054103-1-054103-10
    DOI: 10.1063/1.3679402
    Date of publication: 2012-02-02
    Journal article

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    In the quest towards coarse-grained potentials and new water models, we present an extension of the force matching technique to parameterize an all-atom force field for rigid water. The methodology presented here allows to improve the matching procedure by first optimizing the weighting exponents present in the objective function. A new gauge for unambiguously evaluating the quality of the fit has been introduced; it is based on the root mean square difference of the distributions of target properties between reference data and fitted potentials. Four rigid water models have been parameterized; the matching procedure has been used to assess the role of the ghost atom in TIP4P-like models and of electrostatic damping. In the former case, burying the negative charge inside the molecule allows to fit better the torques. In the latter, since short-range interactions are damped, a better fit of the forces is obtained. Overall, the best performing model is the one with a ghost atom and with electrostatic damping. The approach shown in this paper is of general validity and could be applied to any matching algorithm and to any level of coarse graining, also for non-rigid molecules.

  • Maintenance and reengineering of software: creating a Visual C++ graphical user interface to perform specific tasks related to soil structure interaction in poroelastic soil

     Khwaldeh, Ali; Tahat, Amani; Marti Rabassa, Jordi; Tahat, Mohammad
    Information technology journal
    Vol. 11, num. 11, p. 1553-1569
    DOI: 10.3923/itj.2012.1553.1569
    Date of publication: 2012-08-27
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  • Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale

     Sala Viñas, Jonàs; Guardia Manuel, Elvira; Marti Rabassa, Jordi
    Physical chemistry chemical physics
    Vol. 14, num. 30, p. 10799-10808
    DOI: 10.1039/C2CP40537G
    Date of publication: 2012-08-14
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    The underlying mechanisms of specific ion effects on structure and dynamics of aqueous solutions have been long debated. On the other hand, the role of polarization at hydrophobic interfaces when aqueous electrolytes are present is of great importance, as it has been observed at the air–vapor interface. In this work, we have explored influence of ionic species on microscopical properties of aqueous sodium halide solutions constrained inside a double layer graphene channel, as a model for a realistic hydrophobic interface. Our systems have been simulated by molecular dynamics techniques, explicitly including polarization in water molecules and ions. Water and ionic density profiles showed the tendency of ionic species to occupy the whole space available, in good agreement with spectroscopic experimental data. The exception to this general behavior was fluoride, which preferred to stay away from interfaces. Two main regions were defined: interfaces and the central part of the slab, the bulklike region. Ionic hydration numbers at interfaces were lower than those at the bulklike area by about one to two units. We have also analyzed water–ion orientations and polarization distributions and obtained a marked dependence on ionic concentration. Residence time of anions suffered important fluctuations and tended to be largest at interfaces. Large variations of the static permittivity between interfacial and bulklike regions were observed. Ionic diffusion was found to be between 10 5 and 10 6 cm2 s 1 and showed to be mainly dependent on the concentration, whereas the type of anion considered and the polarizability had significantly less relevance. Conductivities were found to be dependent on ionic concentrations and the polarizabilities of anions, as well as on the spatial direction considered.

  • Theoretical study of the H-NMR relaxation times in aqueous ionic solutions

     Calero Borallo, Carlos; Guardia Manuel, Elvira; Marti Rabassa, Jordi
    Física Estadística 2012 XVIII Congreso de Física Estadística
    p. 74
    Presentation's date: 2012-10-19
    Presentation of work at congresses

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  • Structure and dynamics of aqueous di-myristoyl-phosphatidyl-choline bilayer membranes

     Yang, Jing; Marti Rabassa, Jordi
    Faraday Discussion 161: Lipids and Membrane BIophysics
    Presentation's date: 2012-09-11
    Presentation of work at congresses

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    Aqueous electrolytes confined within functionalized silica nanopores  Open access

     Videla, Pablo; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Laria, Daniel; Sala2 Viñas, Jonàs
    Journal of chemical physics
    Vol. 135, num. 10, p. 104503-1-104503-6
    DOI: 10.1063/1.3632050
    Date of publication: 2011-09-09
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    Molecular dynamics simulations have been carried out to investigate structural and dynamical characteristics of NaCl aqueous solutions confined within silica nanopores in contact with a “bulk-like” reservoir. Two types of pores, with diameters intermediate between 20 Å and 37.5 Å, were investigated: The first one corresponded to hydrophobic cavities, in which the prevailing wall-solution interactions were of the Lennard-Jones type. In addition, we also examined the behavior of solutions trapped within hydrophilic cavities, in which a set of unsaturated O-sites at the wall were transformed in polar silanol Si–OH groups. In all cases, the overall concentrations of the trapped electrolytes exhibited important reductions that, in the case of the narrowest pores, attained 50% of the bulk value. Local concentrations within the pores also showed important fluctuations. In hydrophobic cavities, the close vicinity of the pore wall was coated exclusively by the solvent, whereas in hydrophilic pores, selective adsorption of Na+ ions was also observed. Mass and charge transport were also investigated. Individual diffusion coefficients did not present large codifications from what is perceived in the bulk; contrasting, the electrical conductivity exhibited important reductions. The qualitative differences are rationalized in terms of simple geometrical considerations.

  • Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride

     Gordillo, Carmen; Marti Rabassa, Jordi
    Physical review E: statistical, nonlinear, and soft matter physics
    Vol. 84, num. 1, p. 011602-1-011602-5
    DOI: 10.1103/PhysRevE.84.011602
    Date of publication: 2011-07-06
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  • Aqueous electrolyte solutions within functionalized silica nanopores

     Marti Rabassa, Jordi; Videla, Pablo; H. Laria, Daniel; Guardia Manuel, Elvira; Sala2 Viñas, Jonàs
    Liquid Matter Conference
    p. Session 7-71
    Presentation's date: 2011-09-08
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  • Human-computer interaction designs and nuclear meltdowns

     Marti Rabassa, Jordi; Tahat, Amani
    International Symposium on Nuclear Energy
    p. 19
    Presentation's date: 2011-10-25
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  • Confined aqueous electrolytes within cylindrical nanocavities

     Videla, Pablo; H. Laria, Daniel; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Sala2 Viñas, Jonàs
    Congreso de Física Estadística
    p. 201
    Presentation's date: 2011-06-03
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  • Chemical Physics

     Marti Rabassa, Jordi
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  • PROPIEDADES DINAMICAS EN FASES LIQUIDAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LIQUIDOS MOLECULARES

     Sese Castel, Gemma; Rey Oriol, Rosendo; Trullàs Simó, Joaquim; Ortiz de Urbina Viade, Jordi; Canales Gabriel, Manel; Marti Rabassa, Jordi; Bitrian Varea, Vicente; Calvo Minguillon, Ausias March; Sala2 Viñas, Jonàs; Guardia Manuel, Elvira
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    Water on graphene surfaces  Open access

     Gordillo, Carmen; Marti Rabassa, Jordi
    Journal of physics: condensed matter
    Vol. 22, p. 284111-1-284111-8
    DOI: 10.1088/0953-8984/22/28/284111
    Date of publication: 2010-06-21
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    In this paper, we summarize the main results obtained in our group about the behavior of water confined inside or close to different graphene surfaces by means of molecular dynamics simulations. These include the inside and outside of carbon nanotubes, and the confinement inside a slit pore or a single graphene sheet. We paid special attention to some thermodynamical (binding energies), structural (hydrogen-bond distributions) and dynamic (infrared spectra) properties, and their comparison to their bulk counterparts.

  • Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model

     Sala2 Viñas, Jonàs; Guardia Manuel, Elvira; Marti Rabassa, Jordi
    Journal of chemical physics
    Vol. 132, num. 21, p. 214505-1-214505-11
    DOI: 10.1063/1.3429253
    Date of publication: 2010-06-03
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    The study of NaCl solutions in water at finite concentration, explicitly including polarization in water molecules and ions, has been carried out by molecular dynamics simulations. A comparison of the RPOL polarizable model with the rigid SPC/E potential for water has been included. Structure obtained with the two models does not show significant differences, although some deviations in the NaNa radial distribution functions at all concentrations are observed. Dielectric properties such as total and molecular dipole moment correlation functions revealed decay times of the order of 10 ps, roughly independent of concentration. The analysis of electric conductivity by means of current-current correlation functions also included the calculation of cross terms corresponding to dipole moment-current correlations, which proved to be non-neglectable at short times and especially relevant at high concentrations (m = 4 mol kg−1). Frequency dependent dielectric constants and conductivities have been computed and the role of cross correlations has been analyzed. In all cases both concentration and cross correlations have significant influence in the results

  • Effect of Surface Roughness on the Static and Dynamic Properties of Water Adsorbed on Graphene

     Gordillo Bargueño, Maria Carmen; Marti Rabassa, Jordi
    Journal of physical chemistry B
    Vol. 114, num. 13, p. 4583-4589
    DOI: 10.1021/jp9114332
    Date of publication: 2010-03-17
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  • Molecular dynamics simulations of water confined in graphene nanochannels: From ambient to supercritical environments

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Sala2 Viñas, Jonàs
    Journal of molecular liquids
    Vol. 153, num. 1, p. 72-78
    DOI: 10.1016/j.molliq.2009.09.015
    Date of publication: 2010-03-31
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  • International Journal of Liquid State Sciences

     Marti Rabassa, Jordi
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  • GRUP DE SIMULACIO PER ORDINADOR EN MATERIA CONDENSADA

     Pastor Satorras, Romualdo; Sese Castel, Gemma; Rey Oriol, Rosendo; Casulleras Ambros, Joaquin; Trullàs Simó, Joaquim; Bitrian Varea, Vicente; Baronchelli, Andrea; Osychenco, Oleg; Canales Gabriel, Manel; Boronat Medico, Jordi; Marti Rabassa, Jordi; Macia Rey, Adrian; Calvo Minguillon, Ausias March; Ortiz de Urbina Viade, Jordi; Mazzanti Castrillejo, Fernando Pablo; Astrakharchik, Grigori; Rota, Riccardo; Sala2 Viñas, Jonàs; Guardia Manuel, Elvira
    Competitive project

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  • Structure and dynamics of an aqueous excess proton inside a non-ionic reverse micelle

     Marti Rabassa, Jordi
    Faraday Discussion 144: Multiscale Modelling of Soft Matter
    Presentation's date: 2009-07-20
    Presentation of work at congresses

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  • Structure and dynamics of liquid water inside reverse micelles

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Rodriguez, Javier; Daniel, Laria
    Faraday Discussion 144: Multiscale Modelling of Soft Matter
    Presentation of work at congresses

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  • Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles

     RODRIGUEZ, J; Laria, D; Guardia Manuel, Elvira; Marti Rabassa, Jordi
    Physical chemistry chemical physics
    Vol. 11, num. 10, p. 1484-1490
    Date of publication: 2009-03
    Journal article

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  • Access to the full text
    Molecular dynamics simulations of supercritical water confined within a carbon-slit pore  Open access

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Gordillo Bargueño, Maria Carmen; Sala2 Viñas, Jonàs
    Physical review E: statistical, nonlinear, and soft matter physics
    Vol. 79, num. 3, p. 031606-1-031606-10
    DOI: 10.1103/PhysRevE.79.031606
    Date of publication: 2009-03
    Journal article

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    We report the results of a series of molecular dynamics simulations of water inside a carbon-slit pore at supercritical conditions. A range of densities corresponding from liquid 0.66 g cm−3 to gas environments 0.08 g cm−3 at the supercritical temperature of 673 K were considered. Our findings are compared with previous studies of liquid water confined in graphene nanochannels at ambient and high temperatures, and indicate that the microscopic structure of water evolves from hydrogen bond networks characteristic of hot dense liquids to looser arrangements where the dominant units are water monomers and dimers. Water permittivity was found to be very small at low densities, with a tendency to grow with density and to reach typical values of unconfined supercritical water at 0.66 g cm−3 . In supercritical conditions, the residence time of water at interfaces is roughly similar to that of water in the central regions of the slabs, if the size of the considered region is taken into account. That time span is long enough to compute dynamical properties such as diffusion or spectral densities. Water diffusion in supercritical states is much faster at low densities, and it is produced in such a way that, at interfaces, translational diffusion is mainly produced along planes parallel to the carbon walls. Spectral frequency shifts depend on several factors, being temperature and density effects the most relevant. However, we can observe corrections due to confinement, important both at the graphene interface and in the central region of the water slab.

  • Liquid water confined in graphene nanochannels at supercritical conditions

     Guardia Manuel, Elvira; Marti Rabassa, Jordi; Sala2 Viñas, Jonàs
    Congreso de Física Estadística
    p. 161
    Presentation of work at congresses

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  • Liquid and supercritical water confined in graphene nanochannels

     Marti Rabassa, Jordi; Gordillo Bargueño, Maria Carmen; Guardia Manuel, Elvira; Sala2 Viñas, Jonàs
    EMLG/JMLG Annual Meeting. Understanding Solvation from Liquid to Supercritical Conditions
    Presentation of work at congresses

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  • Water confined inside graphite nanochannels: A molecular dynamics simulation study

     Marti Rabassa, Jordi
    7th Liquid Matter Conference
    Presentation's date: 2008-06-27
    Presentation of work at congresses

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  • Solvation dynamics of Coumarine-153 within beta-cyclodextrins in aqueous solutions

     Marti Rabassa, Jordi
    7th Liquid Matter Conference
    Presentation's date: 2008-06-27
    Presentation of work at congresses

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  • Solvation dynamics of Coumarine-153 within beta-cyclodextrins in aqueous solution

     Guardia Manuel, Elvira; Laria, D; Marti Rabassa, Jordi; Rodrígues, J
    7th Liquid Matter Conference
    p. 1
    Presentation's date: 2008-06-27
    Presentation of work at congresses

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  • Water confined inside graphite nanochannels: a molecular dynamics simulation study

     Guardia Manuel, Elvira; Marti Rabassa, Jordi; Gordillo, J Martí M C G Nagy; Sala2 Viñas, Jonàs
    7th Liquid Matter Conference
    p. 1
    Presentation's date: 2008-06-27
    Presentation of work at congresses

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  • Liquid water confined in graphene nanochannels at supercritical conditions.

     Marti Rabassa, Jordi
    Congreso de Física Estadística
    Presentation's date: 2008-01-01
    Presentation of work at congresses

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  • Exploring the Picosecond Time Domain of the Solvation Dynamics of Coumarin 153 within beta-Cyclodextrins

     RODRIGUEZ, J; Marti Rabassa, Jordi; Guardia Manuel, Elvira; Laria, D
    Journal of physical chemistry B
    Vol. 112, num. 30, p. 8990-8998
    Date of publication: 2008-07
    Journal article

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  • Structure of water adsorbed on a single graphene sheet

     Gordillo Bargueño, Maria Carmen; Marti Rabassa, Jordi
    Physical review B: condensed matter and materials physics
    Vol. 78, p. 075432-id-5
    Date of publication: 2008-08
    Journal article

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  • Supercritical water confined in graphene nanochanels

     Guardia Manuel, Elvira; Marti Rabassa, Jordi; Sala2 Viñas, Jonàs
    11th European Meeting on Supercritical Fluids. New Perspectives in Supercritical Fluids: Nanoscience, Materials and Processing
    p. 1-6
    Presentation's date: 2008-05-05
    Presentation of work at congresses

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  • High temperature behavior of water inside flat graphite nanochannels

     Marti Rabassa, Jordi; Gordillo Bargueño, Maria Carmen
    Physical review B: condensed matter and materials physics
    Vol. 75, num. 08, p. 5436.1-5436.5
    Date of publication: 2007-02
    Journal article

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  • Protons in non-ionic aqueous reverse micelles

     Marti Rabassa, Jordi; Guardia Manuel, Elvira; Rodríguez, J; Laria, D
    Journal of physical chemistry B
    Vol. 111, num. 17, p. 4432-4439
    Date of publication: 2007-05
    Journal article

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