Zobrazeno 1 - 10
of 1 204
pro vyhledávání: '"Piaggi, P"'
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
Autor:
Zhang, Chunyi, Andrade, Marcos Calegari, Goldsmith, Zachary K., Raman, Abhinav S., Li, Yifan, Piaggi, Pablo, Wu, Xifan, Car, Roberto, Selloni, Annabella
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory and experi
Externí odkaz:
http://arxiv.org/abs/2404.00167
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
Publikováno v:
Frontiers in Nutrition, Vol 11 (2024)
IntroductionHistorically, secular and seasonal trend analyses have been examined using self-report measures of intake. Rarely are objective measures and known determinants of dietary intake used in these analyses. Our objective was to quantify the se
Externí odkaz:
https://doaj.org/article/e4c6bfc367d643df975421df70ef6911
Autor:
Vojtěch Škop, Naili Liu, Cuiying Xiao, Emma Stinson, Kong Y. Chen, Kevin D. Hall, Paolo Piaggi, Oksana Gavrilova, Marc L. Reitman
Publikováno v:
Molecular Metabolism, Vol 84, Iss , Pp 101946- (2024)
Our circadian world shapes much of metabolic physiology. In mice ∼40% of the light and ∼80% of the dark phase time is characterized by bouts of increased energy expenditure (EE). These ultradian bouts have a higher body temperature (Tb) and therm
Externí odkaz:
https://doaj.org/article/623d031681324e7cb1d82d3498049f9d
Autor:
Giancarlo Piaggi, Mara Paneroni, Roberto Maestri, Elisabetta Salvioni, Ugo Corrà, Angelo Caporotondi, Simonetta Scalvini, Piergiuseppe Agostoni, Maria Teresa La Rovere
Publikováno v:
International Journal of Cardiology. Cardiovascular Risk and Prevention, Vol 21, Iss , Pp 200247- (2024)
Background: Exercise is recommended for patients with chronic heart failure (CHF) and its intensity is usually set as a percentage of the maximal work rate (MWR) during cardiopulmonary exercise testing (CPX) or a symptom-limited incremental test (SLI
Externí odkaz:
https://doaj.org/article/48f5705f0692465abab0d1216575efc1
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