Zobrazeno 1 - 10
of 45
pro vyhledávání: '"M. Dolores Elola"'
Publikováno v:
The Journal of Physical Chemistry C. 125:6694-6707
We present results from molecular dynamics simulations that describe structural and dynamical characteristics of the solvation pertinent to the Li+ + e– → Li reduction reaction at the vicinity of t...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a03c38e4cf6a170312296ff2c50d034a
https://doi.org/10.1021/acs.jpcc.1c00791
https://doi.org/10.1021/acs.jpcc.1c00791
Autor:
Horacio R. Corti, Gaia Camisasca, Igal Szleifer, Marcia C. Barbosa, Ali Hassanali, Joan Manuel Montes de Oca, Mauro Rovere, M. Paula Longinotti, Damián A. Scherlis, Javier Rodriguez, Daniel Laria, Carles Calero, Giancarlo Franzese, M Dolores Elola, Cintia A. Menéndez, Paola Gallo, Gustavo A. Appignanesi, Kai Huang, J Rafael Bordin
Publikováno v:
The European physical journal. E, Soft matter. 44(11)
This review is devoted to discussing recent progress on the structure, thermodynamic, reactivity, and dynamics of water and aqueous systems confined within different types of nanopores, synthetic and biological. Currently, this is a branch of water s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f732e13825385d4ad1b35249ae4c6dc
https://pubmed.ncbi.nlm.nih.gov/34779954
https://pubmed.ncbi.nlm.nih.gov/34779954
Autor:
M. Dolores Elola, Javier Rodriguez
Publikováno v:
The Journal of Physical Chemistry C. 123:3622-3633
Molecular dynamics simulations were performed to investigate the structural and dynamical features of an aprotic ionic liquid confined within two types of cylindrical silica pores (hydrophilic and hydrophobic ones) as a function of the pore filling f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e169385b7808de9f0e20f15225f48061
https://doi.org/10.1021/acs.jpcc.8b11444
https://doi.org/10.1021/acs.jpcc.8b11444
Autor:
M. Dolores Elola, Javier Rodriguez
Publikováno v:
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Molecular dynamics simulations have been performed to investigate the structural and dynamical properties of fluid ethane confined within cylindrical silica nanopores of 3.8 and 1 nm diameters. Pure ethane and equimolar mixtures of ethane and CO2 wer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a658f5131b42a9f57c8770781ab1866a
https://pubs.acs.org/doi/10.1021/acs.jpcc.9b07969
https://pubs.acs.org/doi/10.1021/acs.jpcc.9b07969
Autor:
M. Dolores Elola, Javier Rodriguez
Publikováno v:
The Journal of Physical Chemistry C. 120:1262-1269
Using Molecular Dynamics simulations, we examine structural and dynamical properties of supercritical CO2 confined within cylindrical hydrophobic nanopores of diameters 38 and 10 Å. Computer simulations were performed along the isotherm T = 315 K, s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::597f91118f83ba0bda9e9e1c240fdd39
https://doi.org/10.1021/acs.jpcc.5b09000
https://doi.org/10.1021/acs.jpcc.5b09000
Autor:
Javier Rodriguez, M. Dolores Elola
We investigate the dynamics of interfacial waters in dipalmitoylphosphatidylcholine (DPPC) bilayers upon the addition of cholesterol, by molecular dynamics simulations. Our data reveal that the inclusion of cholesterol modifies the membrane aqueous i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc53dba8d0d40f3af687789108cb9482
http://pubs.acs.org/doi/10.1021/acs.jpcb.8b00360
http://pubs.acs.org/doi/10.1021/acs.jpcb.8b00360
Publikováno v:
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
Recercat. Dipósit de la Recerca de Catalunya
instname
Universitat Politècnica de Catalunya (UPC)
Recercat. Dipósit de la Recerca de Catalunya
instname
We present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene interfaces. In the former interfa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98e5e04743546e947fc0542e6d75ba82
Publikováno v:
The Journal of Physical Chemistry B. 115:12859-12867
Equilibrium and dynamical characteristics pertaining to the solvation of the fluorescent probe coumarin 153 in liquid methanol confined within cylindrical silica pores are investigated using molecular dynamics techniques. Three kinds of pores are exa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff1fbcd1c3029bf4389e37e7a90e1ad2
https://doi.org/10.1021/jp205832y
https://doi.org/10.1021/jp205832y
Publikováno v:
The Journal of Physical Chemistry B. 114:7900-7908
Using molecular dynamics experiments, we have extended our previous analysis of equimolar mixtures of water and acetonitrile confined between silica walls [J. Phys. Chem. B 2009, 113, 12744] to examine similar solutions trapped within carbon nanotube
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d3a17d7356c109bd25dfe56a0d8fac8
https://doi.org/10.1021/jp101836b
https://doi.org/10.1021/jp101836b
Publikováno v:
The Journal of Physical Chemistry B. 113:14844-14848
We present results from nonequilibrium molecular dynamics experiments describing the relaxation of local concentrations at two reservoirs, initially filled with water (W) and acetonitrile (ACN), as they become connected through a membrane composed of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb27791b7759d1d893315ecfa7b6b0ad
https://doi.org/10.1021/jp908971b
https://doi.org/10.1021/jp908971b