Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Ali, Eltareb"'
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-13 (2024)
Abstract The potential energy landscape (PEL) formalism is a powerful tool within statistical mechanics to study the thermodynamic properties of classical low-temperature liquids and glasses. Recently, the PEL formalism has been extended to liquids/g
Externí odkaz:
https://doaj.org/article/f7e615e169c84574a2d5a70ac28b32ed
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-11 (2024)
Abstract Amorphous ices are usually classified as belonging to low-density or high-density amorphous ice (LDA and HDA) with densities ρ L D A ≈ 0.94 g/cm3 and ρ H D A ≈ 1.15−1.17 g/cm3. However, a recent experiment crushing hexagonal ice (bal
Externí odkaz:
https://doaj.org/article/229eabf0118742ca9ebadd267a08b133
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-14 (2022)
Abstract We perform path-integral molecular dynamics (PIMD), ring-polymer MD (RPMD), and classical MD simulations of H $$_2$$ 2 O and D $$_2$$ 2 O using the q-TIP4P/F water model over a wide range of temperatures and pressures. The density $$\rho (T)
Externí odkaz:
https://doaj.org/article/cf6f9a471fe6457888eb8a501c92c49a
Publikováno v:
The Journal of Physical Chemistry B. 127:4633-4645
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5fb100b35a134cc2a99ccdca8ce0798c
https://doi.org/10.1021/acs.jpcb.3c01025
https://doi.org/10.1021/acs.jpcb.3c01025
Publikováno v:
Physical Review Research, Vol 2, Iss 1, p 013153 (2020)
Water and hydrogen are examples of substances proposed to exhibit a liquid-liquid critical point (LLCP) at conditions where nuclear quantum effects are relevant. The LLCP is usually accompanied by lines of maxima in density ρ and thermodynamic respo
Externí odkaz:
https://doaj.org/article/bcf51a4f688e44c39c867475f6817829
Publikováno v:
Phys Chem Chem Phys
We perform path-integral molecular dynamics (PIMD) simulations of H(2)O and D(2)O using the q-TIP4P/F model. Simulations are performed at P = 1 bar and over a wide range of temperatures that include the equilibrium (T ≥ 273 K) and supercooled (210
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f3c6c61c624f1a6dcfaa96e7b72e6d6
https://doi.org/10.1039/d0cp04325g
https://doi.org/10.1039/d0cp04325g
Publikováno v:
J Chem Phys
We perform path integral molecular dynamics (PIMD) simulations of a monatomic liquid that exhibits a liquid–liquid phase transition and liquid–liquid critical point. PIMD simulations are performed using different values of Planck’s constant h,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c83f95602d584b1d280d1734eb9581b
https://doi.org/10.1063/5.0087680
https://doi.org/10.1063/5.0087680
Liquid-Liquid Phase Transition in Supercooled H2O and D2O: A Path-Integral Computer Simulation Study
We perform path-integral molecular dynamics (PIMD) and classical MD simulations of H2O and D2O using the q-TIP4P/F water model over a wide range of temperatures and pressures. The density ρ(T), isothermal compressibility κT(T), and self-diffusion c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1f43d0999087f9870ed77582168b0c24
https://doi.org/10.21203/rs.3.rs-1122478/v1
https://doi.org/10.21203/rs.3.rs-1122478/v1
Publikováno v:
Scientific reports. 12(1)
We perform path-integral molecular dynamics (PIMD), ring-polymer MD (RPMD), and classical MD simulations of H[Formula: see text]O and D[Formula: see text]O using the q-TIP4P/F water model over a wide range of temperatures and pressures. The density [
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::757bc2af7e476546c929f360decb1d9d
https://pubmed.ncbi.nlm.nih.gov/35397618
https://pubmed.ncbi.nlm.nih.gov/35397618
Publikováno v:
Phys Chem Chem Phys
Experimental techniques, such as cryo-electron microscopy, require biological samples to be recovered at cryogenic temperatures (T ≈ 100 K) with water being in an amorphous ice state. However, (bulk) water can exist in two amorphous ices at P < 1 G
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b14b06350d45fa11dda15766d3a0acad
https://europepmc.org/articles/PMC8491127/
https://europepmc.org/articles/PMC8491127/