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Author |
Pi, M.; Barranco, M.; Navarro, J.; Ancilotto, F. |
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Title |
Nucleation and cavitation in parahydrogen |
Type |
Journal Article |
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Year |
2012 |
Publication  |
Chemical Physics |
Abbreviated Journal |
Chem. Phys. |
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Volume |
399 |
Issue |
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Pages |
213-217 |
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Keywords |
Nucleation; Cavitation; Metastable phases; Liquid parahydrogen |
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Abstract |
We have used a density functional approach to investigate thermal homogeneous nucleation and cavitation in parahydrogen. The effect of electrons as seeds of heterogeneous cavitation in liquid parahydrogen is also discussed within the capillary model. |
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Address |
[Pi, Marti; Barranco, Manuel] Univ Barcelona, Fac Fis, Dept ECM, E-08028 Barcelona, Spain, Email: marti@ecm.ub.es |
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Publisher |
Elsevier Science Bv |
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Language |
English |
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ISSN |
0301-0104 |
ISBN |
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Conference |
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Notes |
WOS:000304196100027 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
yes |
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Call Number |
IFIC @ pastor @ |
Serial |
1039 |
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Author |
Navarro, J.; Mateo, D.; Barranco, M.; Sarsa, A. |
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Title |
Mg impurity in helium droplets |
Type |
Journal Article |
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Year |
2012 |
Publication |
Journal of Chemical Physics |
Abbreviated Journal |
J. Chem. Phys. |
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Volume |
136 |
Issue |
5 |
Pages |
054301 - 9pp |
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Keywords |
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Abstract |
Within the diffusion Monte Carlo approach, we have determined the structure of isotopically pure and mixed helium droplets doped with one magnesium atom. For pure He-4 clusters, our results confirm those of Mella et al. [J. Chem. Phys. 123, 054328 (2005)1 that the impurity experiences a transition from a surface to a bulk location as the number of helium atoms in the droplet increases. Contrarily, for pure He-3 clusters Mg resides in the bulk of the droplet due to the smaller surface tension of this isotope. Results for mixed droplets are presented. We have also obtained the absorption spectrum of Mg around the 3s3p P-1(1) <- 3s(2) S-1(0) transition. |
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Address |
[Sarsa, A.] Univ Cordoba, Dept Fis, Fac Ciencias, E-14071 Cordoba, Spain, Email: fa1sarua@uco.es |
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Publisher |
Amer Inst Physics |
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Language |
English |
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ISSN |
0021-9606 |
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Conference |
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Notes |
WOS:000300547200018 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
no |
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Call Number |
IFIC @ pastor @ |
Serial |
921 |
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Author |
Leal, A.; Mateo, D.; Pi, M.; Barranco, M.; Navarro, J. |
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Title |
The structure of mixed He-3-He-4 droplets doped with OCS: A density functional approach |
Type |
Journal Article |
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Year |
2013 |
Publication |
Journal of Chemical Physics |
Abbreviated Journal |
J. Chem. Phys. |
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Volume |
139 |
Issue |
17 |
Pages |
174308 - 6pp |
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Keywords |
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Abstract |
We have investigated the structure and energetics of mixed He-3-He-4 droplets doped with a carbonyl sulfide molecule within a density functional approach considering a small but finite temperature of 0.1 K. The molecule is treated as an external field to which the helium droplet is attached. The energetics and appearance of these droplets are discussed for selected numbers of helium atoms, identifying the first magic numbers of the fermionic component. |
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Address |
[Leal, Antonio; Mateo, David; Pi, Marti; Barranco, Manuel] Univ Barcelona, Fac Fis, Dept ECM, E-08028 Barcelona, Spain |
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Publisher |
Amer Inst Physics |
Place of Publication |
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Editor |
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Language |
English |
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ISSN |
0021-9606 |
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Area |
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Expedition |
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Conference |
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Notes |
WOS:000326922300022 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
no |
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Call Number |
IFIC @ pastor @ |
Serial |
1658 |
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Author |
Ancilotto, F.; Barranco, M.; Navarro, J.; Pi, M. |
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Title |
A Density Functional Approach to Para-hydrogen at Zero Temperature |
Type |
Journal Article |
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Year |
2016 |
Publication |
Journal of Low Temperature Physics |
Abbreviated Journal |
J. Low Temp. Phys. |
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Volume |
185 |
Issue |
1-2 |
Pages |
26-38 |
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Keywords |
Solid and liquid bulk para-hydrogen; Small para-hydrogen clusters; Density functional theory |
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Abstract |
We have developed a density functional (DF) built so as to reproduce either the metastable liquid or the solid equation of state of bulk para-hydrogen, as derived from quantum Monte Carlo zero temperature calculations. As an application, we have used it to study the structure and energetics of small para-hydrogen clusters made of up to molecules. We compare our results for liquid clusters with diffusion Monte Carlo (DMC) calculations and find a fair agreement between them. In particular, the transition found within DMC between hollow-core structures for small N values and center-filled structures at higher N values is reproduced. The present DF approach yields results for (pH) clusters indicating that for small N values a liquid-like character of the clusters prevails, while solid-like clusters are instead energetically favored for . |
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Address |
[Ancilotto, Francesco] Dipartimento Fis & Astron Galileo Galilei, Padua, Italy, Email: manuel@ecm.ub.edu |
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Publisher |
Springer/Plenum Publishers |
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English |
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ISSN |
0022-2291 |
ISBN |
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Area |
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Expedition |
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Conference |
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Notes |
WOS:000382142000003 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
yes |
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Call Number |
IFIC @ pastor @ |
Serial |
2814 |
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Author |
Navarro, J.; Ancilotto, F.; Barranco, M.; Pi, M. |
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Title |
Toward a Density Functional Description of Liquid pH(2) |
Type |
Journal Article |
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Year |
2011 |
Publication |
Journal of Physical Chemistry A |
Abbreviated Journal |
J. Phys. Chem. A |
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Volume |
115 |
Issue |
25 |
Pages |
6910-6917 |
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Keywords |
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Abstract |
A finite-temperature density functional approach to describe the properties of parahydrogen in the liquid vapor coexistence region is presented. The first proposed functional is zero-range, where the density-gradient term is adjusted so as to reproduce the surface tension of the liquid vapor interface at low temperature. The second functional is finite-range and, while it is fitted to reproduce bulk pH(2) properties only, it is shown to yield surface properties in good agreement with experiments. These functionals are used to study the surface thickness of the liquid vapor interface, the wetting transition of parahydrogen on a planar Rb model surface, and homogeneous cavitation in bulk liquid pH(2). |
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Address |
[Navarro, J.] CSIC, IFIC, Valencia 46071, Spain, Email: manuel@ecm.ub.es |
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Corporate Author |
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Thesis |
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Publisher |
Amer Chemical Soc |
Place of Publication |
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Editor |
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Language |
English |
Summary Language |
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Original Title |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1089-5639 |
ISBN |
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Conference |
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Notes |
ISI:000291895500021 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
yes |
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Call Number |
IFIC @ elepoucu @ |
Serial |
670 |
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