A5020323062- Material Dynamics and Properties
- Phase Equilibria and Thermodynamics
- Advanced Fluorescence Microscopy Techniques
- Nanoplatforms for cancer theranostics
- Photoacoustic and Ultrasonic Imaging
- Spectroscopy and Quantum Chemical Studies
- Thermodynamic properties of mixtures
- High-pressure geophysics and materials
- Solid-state spectroscopy and crystallography
- Glass properties and applications
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Chemical Thermodynamics and Molecular Structure
- Inorganic Fluorides and Related Compounds
- Advanced Chemical Physics Studies
- Thermography and Photoacoustic Techniques
- Advanced Numerical Analysis Techniques
- Crystallization and Solubility Studies
- Nuclear Physics and Applications
- Thermoelastic and Magnetoelastic Phenomena
- Tensor decomposition and applications
- Computer Graphics and Visualization Techniques
- Machine Learning in Materials Science
- Gaussian Processes and Bayesian Inference
- Scientific Research and Discoveries
Universitat Pompeu Fabra
2021-2022
Universitat Politècnica de Catalunya
2010-2015
Clínica Diagonal
2009
The thermal conductivity $\ensuremath{\kappa}(T)$ of the fully ordered stable phase II, metastable III, orientationally disordered (plastic) I, as well nonergodic orientational glass (OG) phase, former cyclohexanol (C${}_{6}$H${}_{11}$OH) has been measured under equilibrium vapor pressure within 2--200 K temperature range. main emphasis is here focused on influence conformational disorder upon properties this material. Comparison results with those regarding cyanoclyclohexane...
The thermal conductivity, specific heat, and volume of the orientational glass former 1,1,2-trichloro-1,2,2-trifluoroethane (CCl2F-CClF2, F-113) have been measured under equilibrium pressure within low-temperature range, showing thermodynamic anomalies at ca. 120, 72, 20 K. results are discussed together with those pertaining to structurally related 1,1,2,2-tetrachloro-1,2-difluoroethane (CCl2F-CCl2F, F-112), which also shows 130, 90, 60 rich phase behavior these compounds can be accounted...
We report the synthesis of plasmonic nanocapsules and cellular responses they induce in 3D melanoma models for their perspective use as a photothermal therapeutic agent. The wall is composed polyelectrolytes. inner part functionalized with discrete gold nanoislands. cavity contains fluorescent payload to show ability loading cargo. exhibit simultaneous two-photon luminescent, properties X-ray contrasting ability. average fluorescence lifetime (τ) measured FLIM (0.3 ns) maintained regardless...
We report on the interplay between short-range order of molecules in liquid phase 1,1,2,2-tetrachloro-1,2-difluoroethane and possible molecular conformations, trans gauche. Two complementary approaches have been used to get a comprehensive picture: analysis neutron-diffraction data by Bayesian fit algorithm dynamics simulation. The results both show that population gauche conformers state can only correspond conformer being more stable than conformer. Distinct geometries induce distinct...
The study of how both steric and electrostatic interactions affect the structure liquids formed by quasitetrahedral molecules has been undertaken in this work. We have studied trichlorobromomethane (CBrCl${}_{3}$) dibromodichloromethane (CBr${}_{2}$Cl${}_{2}$), displaying a dipole along their C${}_{3\mathrm{v}}$ C${}_{2\mathrm{v}}$ molecular symmetry axes, respectively. short-range order liquid state determined using neutron diffraction experiments that were modeled through reverse Monte...
The thermal conductivity $\ensuremath{\kappa}(T)$ of the orientational glass state 1,2-difluoro-1,1,2,2-tetrachloroethane (${\text{CFCl}}_{2}{\text{-CFCl}}_{2}$, Freon 112) and cyanocyclohexane $({\text{C}}_{6}{\text{H}}_{11}\text{CN})$ has been measured under equilibrium pressure within temperature range 2--100 K. results show that soft-potential model is able to account for low-temperature data and, indeed, quantitative agreement all considered found this realm. details beyond such...
We present a study of the dynamics and structural changes for $trans$-1,2-dichloroethylene between high- low-density liquids using neutron-scattering techniques (diffraction, small-angle neutron scattering, time flight spectroscopy) molecular-dynamics simulations. show that in short-range ordering molecules goes along with change molecular dynamics: both structure high-density liquid are more cooperative than those liquid. The microscopic mechanism underlying motions has been found to be...
The fit of data using a mathematical model is the standard way to know if describes correctly and obtain parameters that describe physical processes hidden behind experimental results. This usually done by means χ2 minimization procedure. Although this procedure fast quite reliable for simple models, it has many drawbacks when dealing with complicated problems such as models or correlated parameters. We present here Bayesian method explore parameter space guided only probability laws...
Fitting a data set with parametrized model can be seen geometrically as finding the global minimum of ${\ensuremath{\chi}}^{2}$ hypersurface, depending on parameters ${{P}_{i}}$. This is usually done using Levenberg-Marquardt algorithm. The main drawback this algorithm that despite its fast convergence, it get stuck if are not initialized close to final solution. We propose modification Metropolis introducing parameter step tuning optimizes sampling space. ability together simulated...
Trans-1,2-dichloroethene (HClC=CClH) has several structural and dynamic anomalies between its low- high-density liquid, previously found through neutron scattering experiments. To explain the microscopic origin of differences in those experiments, a series molecular dynamics simulations were performed. The analysis short-range order shows that number molecules first neighbor shell is 12 for liquid 11 low-density one. It also angular position center mass roughly same although orientation not....
Neutron diffraction results obtained for plastic crystalline dichlorodibromomethane (CBr 2 Cl ) have been modelled by means of the Reverse Monte Carlo method.Comparison with its liquid phase is provided at several levels atomic structure (total scattering factors, partial radial distribution functions, orientational and dipole-dipole correlations).Results reveal that relative orientation neighbouring molecules largely depends on steric effect.The small dipole moment has not as strong...
The determination of the molecular ordering in a liquid is still controversial subject. There no general consensus either on methods to obtain reliable structures or way analyze them. Regardless method, it very important have realistic structure available that allows simulations faithfully reproduce sample features, and minimizes computing time refinements. However, attention not always paid this point models coming from force-fields are frequently used undertake many analyses. We propose...
The extraction of any physical information from quasielastic neutron scattering spectra is generally done by fitting a model to the data means chi-square minimization procedure. However, as pointed out pioneering work D.S. Sivia et al., also another probabilistic approach based on Bayes theorem can be employed. In nutshell, main difference between classical and Bayesian way expressing final results: first case, result set values parameters with symmetric error figure merit such chi-square,...
We report on a quasielastic incoherent neutron scattering (QENS) experiment liquid glycerol.QENS data were collected at the temperature T=380 K and with resolution (FWHM) R=55μeV.The analysis of signal enables us to draw consistent picture diffusive mechanism picosecond time scale compare most recent models for glycerol dynamics.Model selection, performed fitting algorithm FABADA, gives preliminary description about motions molecules in its state.
We have synthesized plasmonic nanocapsules and studied their induced cellular responses in 3D melanoma models towards its perspective use as photothermal therapeutic agent. The nanocapsules’ wall is composed of polyelectrolytes. inner part functionalized with discrete gold nanoislands. cavity contains a fluorescent payload to show ability for loading cargo. exhibit simultaneous two-photon luminescent properties. Their dual imaging properties are exploited the first time study exposure...