| Records |
| Author |
Faraji, F.; Neek-Amal, M.; Neyts, E.C.; Peeters, F.M. |
| Title |
Cation-controlled permeation of charged polymers through nanocapillaries |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
Physical review E |
Abbreviated Journal |
Phys Rev E |
| Volume |
107 |
Issue |
3 |
Pages |
034501-34510 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Molecular dynamics simulations are used to study the effects of different cations on the permeation of charged polymers through flat capillaries with heights below 2 nm. Interestingly, we found that, despite being monovalent, Li+ , Na+ , and K+ cations have different effects on polymer permeation, which consequently affects their transmission speed throughout those capillaries. We attribute this phenomenon to the interplay of the cations' hydration free energies and the hydrodynamic drag in front of the polymer when it enters the capillary. Different alkali cations exhibit different surface versus bulk preferences in small clusters of water under the influence of an external electric field. This paper presents a tool to control the speed of charged polymers in confined spaces using cations. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000955986000006 |
Publication Date |
2023-03-17 |
| 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 |
2470-0053 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.4 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
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Approved  |
Most recent IF: 2.4; 2023 IF: 2.366 |
| Call Number |
UA @ admin @ c:irua:196089 |
Serial |
7586 |
| Permanent link to this record |
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| Author |
McNaughton, B.; Milošević, M.V.; Perali, A.; Pilati, S. |
| Title |
Boosting Monte Carlo simulations of spin glasses using autoregressive neural networks |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
| Volume |
101 |
Issue |
5 |
Pages |
053312 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The autoregressive neural networks are emerging as a powerful computational tool to solve relevant problems in classical and quantum mechanics. One of their appealing functionalities is that, after they have learned a probability distribution from a dataset, they allow exact and efficient sampling of typical system configurations. Here we employ a neural autoregressive distribution estimator (NADE) to boost Markov chain Monte Carlo (MCMC) simulations of a paradigmatic classical model of spin-glass theory, namely, the two-dimensional Edwards-Anderson Hamiltonian. We show that a NADE can be trained to accurately mimic the Boltzmann distribution using unsupervised learning from system configurations generated using standard MCMC algorithms. The trained NADE is then employed as smart proposal distribution for the Metropolis-Hastings algorithm. This allows us to perform efficient MCMC simulations, which provide unbiased results even if the expectation value corresponding to the probability distribution learned by the NADE is not exact. Notably, we implement a sequential tempering procedure, whereby a NADE trained at a higher temperature is iteratively employed as proposal distribution in a MCMC simulation run at a slightly lower temperature. This allows one to efficiently simulate the spin-glass model even in the low-temperature regime, avoiding the divergent correlation times that plague MCMC simulations driven by local-update algorithms. Furthermore, we show that the NADE-driven simulations quickly sample ground-state configurations, paving the way to their future utilization to tackle binary optimization problems. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000535862000014 |
Publication Date |
2020-05-28 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755; 1550-2376 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
15 |
Open Access |
|
| Notes |
; The authors thank I. Murray, G. Carleo, and F. RicciTersenghi for useful discussions. Financial support from the FAR2018 project titled “Supervised machine learning for quantum matter and computational docking” of the University of Camerino and from the Italian MIUR under Project No. PRIN2017 CEnTraL 20172H2SC4 is gratefully acknowledged. S.P. also acknowledges the CINECA award under the ISCRA initiative, for the availability of high performance computing resources and support. M.V.M. gratefully acknowledges the Visiting Professorship program at the University of Camerino that facilitated the collaboration in this work. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:170244 |
Serial |
6463 |
| Permanent link to this record |
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| Author |
Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M. |
| Title |
Out-of-plane permittivity of confined water |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
| Volume |
102 |
Issue |
2 |
Pages |
022803 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)]. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000560660400004 |
Publication Date |
2020-08-11 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755; 1550-2376 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
25 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:171157 |
Serial |
6574 |
| Permanent link to this record |
