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Metal-organic frameworks (MOF) are crystalline solids with a regular lattice with interconnected

nanoscopical cavities. MOFs also have high porosity, because of this, they have a lot of applications
on industry and laboratory. The main goal of this work is to characterize the structure and mass
transport of liquids confined in Cu-BTC MOF. Computational simulation of molecular dynamics
and Monte Carlo method have been carried out in order to achieve this. The molecular liquids used
in this work were benzene and cycle hexano and the ionic liquid ethyl methylimidazolium
ethylsulfate, all of them have been studied both in the bulk phase and confined in MOF. For each
liquid structure factors, radial distribution functions, diffusion coefficients and space-time
correlation functions were analized, and some isotopics sustitutions have been taken into account as
a tool to study their nanoscopic structure. The structure factors obtained from simulations have been
compared with experimental data from neutron scatering. This provided a greater understanding of
the ordering and structure of these confined liquids.
This project remains ongoing and takes place as a part of an international exchange project,
Enhancing Sustainable Chemical Technologies through the Synergy of Computer Simulation and
Experiment - ENACT, from the Research and Innovation Staff Exchange (RISE) Call: H2020-
MSCA- RISE-2014, European Union. This work was in collaboration with Dr Tristan G. A. Youngs,
NIMROD instrument scientist at ISIS, Rutherford Appelton Labs, UK, who performed the neutron
scattering experiments.

El uso de nanoparticulas (NPs) con aplicaciones biomedicas se ha incrementado significativamente


en las ultimas decadas. Lo plantea la necesidad de controlar aquellos factores que afectan su
velocidad de absorcion en celulas y tejidos, ya que determinan su toxicidad y biodisponibilidad. En
este contexto los CPPs son de gran interes debido a que son secuencias cortas de aminacidos
catonicos, altamente hidrofilicas, que paradojicamente pueden atravesar bicapas lipdicas, e incluso
facilitar la translocacion de partculas y macromoleculas. Actualmente, no existe consenso sobre el
mecanismo de accin de los CPPs.
El objetivo general de este proyecto es investigar el mecanismo de transporte de nanopartculas
recubier tas con peptidos de penetracion celular (CPPs) a traves de biomembranas. EL estudio se
lleva a cabo mediante la convinacin de tcnicas de mecanica estadstica computacional (Teoria
Molecular) y como complemente, simulaciones de grano grueso.
Existen evidencias experimentales que indican que tanto en membranas naturales como artificiales,
el transporte es modulado por la diferencia de potencial electrost atico a trav es de la bicapa, su
composici on lipdica, el pH y la fuerza ionica del medio. En t erminos generales, las simulaciones
atomisticas de grano grueso han puesto de manifiesto que la curvatura de la part cula afecta
significativamente el mecanismo de transferencia, y que la translocaci on es disparada por
fluctuaciones locales en la densidad de l pidos.

In the last decades, the use of nanoparticles with biomedical applications has increased
significantly. Which raices the necessity to control those factors that afeccts their absortion velocity
in cells and tissues, since they determine their toxicity and biodisponibility. In this context, celular
penetrating peptides (CPPs) are of great interesting because they are cationic amino acid short
secuencies, highly hydrophilics, that for any unknown reason they can cross lipidics bilayers and
even make ease the translocation of particles and macromolecules. Right now there is no consensus
about the acction mechanism of CPPs. There are experimental evidence that in both natural and
artificial membranes, transport is regulated by the electrostatics potencial difference across the
membrane, their lipidic composition, pH and the ionic force of the medium.
The main objective of this project is develop the transport mechanism of nanoparticles cobered with
CPPs through biomembranes. This study are performed by technics of computational statistical
mechanics (Molecular Theory) and, as a complement, coarsed grained simulations.
Este proyecto forma parte de una colaboraci on entre el grupo dirigido por el Dr. M. Del P opolo,
(Inv. Independiente - CONICET) en la Facultad de Ciencias Exactas y Naturales de la UNCUYO
(FCEN-UNCUYO), y el Dr. G. Longo (Inv. Asistente - CONICET) en el Instituto de
Investigaciones Fisicoqu micas Te oricas y Aplicadas (INIFTA).