Zobrazeno 1 - 10
of 207
pro vyhledávání: '"Espinosa, Jorge R"'
Predictions of the interfacial free energy along the coexistence line from single-state calculations
Autor:
Sanchez-Burgos, Ignacio, de Hijes, Pablo Montero, Sanz, Eduardo, Vega, Carlos, Espinosa, Jorge R.
The calculation of the interfacial free energy between two thermodynamic phases is crucial across different fields including materials science, chemistry, and condensed matter physics. This study delves into a thermodynamic approach to predict interf
Externí odkaz:
http://arxiv.org/abs/2408.07469
Publikováno v:
J. Chem. Phys. 160, 174501 (2024)
In this work, we introduce Variational Umbrella Seeding, a novel technique for computing nucleation barriers. This new method, a refinement of the original seeding approach, is far less sensitive to the choice of order parameter for measuring the siz
Externí odkaz:
http://arxiv.org/abs/2402.13892
Interfacial free energy and Tolman length of curved liquid-solid interfaces from equilibrium studies
In this work, we study by means of simulations of hard spheres the equilibrium between a spherical solid cluster and the fluid. In the NVT ensemble we observe stable/metastable clusters of the solid phase in equilibrium with the fluid, representing c
Externí odkaz:
http://arxiv.org/abs/2401.13589
Autor:
Sanchez-Burgos, Ignacio, Muniz, Maria Carolina, Espinosa, Jorge R., Panagiotopoulos, Athanassios Z.
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this ubiquitous phase
Externí odkaz:
http://arxiv.org/abs/2301.12008
Salty water is the most abundant electrolyte aqueous mixture on Earth, however, very little is known about the NaCl-saturated solution interfacial free energy. Here, we provide the first direct estimation of this magnitude for several NaCl crystallog
Externí odkaz:
http://arxiv.org/abs/2208.08322
Publikováno v:
Soft Matter, 15 (47), 9625-9631 (2019)
Hard-sphere model systems are well-suited in both experiment and simulations to investigate fundamental aspects of the crystallization of fluids. In experiments on colloidal models of hard-sphere fluids, the uid is unavoidably at contact with the wal
Externí odkaz:
http://arxiv.org/abs/2104.13116
Publikováno v:
J. Phys. Chem. C, 122, 40, 22892-22896, 2018
To predict the radiative forcing of clouds it is necessary to know the rate with which ice homogeneously nucleates in supercooled water. Such rate is often measured in drops to avoid the presence of impurities. At large supercooling small (nanoscopic
Externí odkaz:
http://arxiv.org/abs/2003.02755
Autor:
Brown, Kyle, Chew, Pin Yu, Ingersoll, Steven, Espinosa, Jorge R., Aguirre, Anne, Espinoza, Axel, Wen, Joey, Astatike, Kalkidan, Kutateladze, Tatiana G., Collepardo-Guevara, Rosana, Ren, Xiaojun
Publikováno v:
In Cell Reports 31 October 2023 42(10)
Publikováno v:
In Biophysical Journal 25 July 2023 122(14):2973-2987
Autor:
Zaragoza, Alberto, Espinosa, Jorge R, Ramos, Regina, Cobos, José Antonio, Aragones, Juan Luis, Vega, Carlos, Sanz, Eduardo, Ramírez, Jorge, Valeriani, Chantal
Publikováno v:
J. Phys. Condens. Matter 30 174002 (2018)
We investigate with computer simulations the effect of applying an electric field on the water-to-ice transition. We use a combination of state-of-the-art simulation techniques to obtain phase boundaries and crystal growth rates (direct coexistence),
Externí odkaz:
http://arxiv.org/abs/1804.01820