Zobrazeno 1 - 10
of 101
pro vyhledávání: '"Piaggi, Pablo M."'
Many biological processes occur on time scales longer than those accessible to molecular dynamics simulations. Identifying collective variables (CVs) and introducing an external potential to accelerate them is a popular approach to address this probl
Externí odkaz:
http://arxiv.org/abs/2410.18019
Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential energy surfac
Externí odkaz:
http://arxiv.org/abs/2409.18562
Publikováno v:
J. Chem. Phys. 159, 114502 (2023)
Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a chiral fou
Externí odkaz:
http://arxiv.org/abs/2306.06746
Autor:
Piaggi, Pablo M., Selloni, Annabella, Panagiotopoulos, Athanassios Z., Car, Roberto, Debenedetti, Pablo G.
Publikováno v:
Faraday Discuss., 2024, Advance Article
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign particles
Externí odkaz:
http://arxiv.org/abs/2305.10255
Publikováno v:
J. Chem. Phys. 159, 054502 (2023)
The possible existence of a liquid-liquid critical point in deeply supercooled water has been a subject of debate in part due to the challenges associated with providing definitive experimental evidence. Pioneering work by Mishima and Stanley [Nature
Externí odkaz:
http://arxiv.org/abs/2302.08540
Autor:
Gartner III, Thomas E., Piaggi, Pablo M., Car, Roberto, Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G.
A longstanding question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We used several complementary molecular simulation techniques to evaluat
Externí odkaz:
http://arxiv.org/abs/2208.13633
Autor:
Piaggi, Pablo M., Weis, Jack, Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G., Car, Roberto
Publikováno v:
Proc. Natl. Acad. Sci. 2021, 119 (33) e2207294119
Molecular simulations have provided valuable insight into the microscopic mechanisms underlying homogeneous ice nucleation. While empirical models have been used extensively to study this phenomenon, simulations based on first-principles calculations
Externí odkaz:
http://arxiv.org/abs/2203.01376
Autor:
Piaggi, Pablo M., Car, Roberto
Publikováno v:
Mol. Phys. 2021, e1916634
Ice Ih, the common form of ice in the biosphere, contains proton disorder. Its proton-ordered counterpart, ice XI, is thermodynamically stable below 72 K. However, even below this temperature the formation of ice XI is kinetically hindered and experi
Externí odkaz:
http://arxiv.org/abs/2101.09308
Publikováno v:
J. Chem. Theory Comput. 2021, 17, 5, 3065-3077
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the phase equili
Externí odkaz:
http://arxiv.org/abs/2101.04806
Autor:
Piaggi, Pablo M., Car, Roberto
We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice Ih-liquid free energy differences fr
Externí odkaz:
http://arxiv.org/abs/2004.08465