Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Yuriy G. Bushuev"'
Publikováno v:
ACS Omega, Vol 9, Iss 16, Pp 18617-18623 (2024)
Externí odkaz:
https://doaj.org/article/f1f08c196de74a88ba94b13a72f0d5e0
Autor:
Mehdi Hashemi-Tilehnoee, Nikolay Tsirin, Victor Stoudenets, Yuriy G. Bushuev, Mirosław Chorążewski, Mian Li, Dan Li, Juscelino B. Leão, Markus Bleuel, Paweł Zajdel, Elena Palomo Del Barrio, Yaroslav Grosu
Publikováno v:
Journal of Energy Storage. 68:107697
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c752e3e0ed306d82535b86e13274cffb
https://doi.org/10.1016/j.est.2023.107697
https://doi.org/10.1016/j.est.2023.107697
Publikováno v:
CrystEngComm. 19:7197-7206
Simulations of glycine aqueous solutions have been carried out to study the effect of increasing solute concentration on the aggregation of glycine zwitterions. AMBER force field coupled with three atomic charge sets was employed for the simulations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aff4dbea31ee6c0d23fbf2cfffafc314
https://doi.org/10.1039/c7ce01271c
https://doi.org/10.1039/c7ce01271c
Publikováno v:
Journal of Molecular Liquids. 224:825-831
Physicochemical, thermodynamic and structural properties of 18-crown-6 aqueous solutions were investigated by molecular dynamics simulations. Force fields for flexible solute and solvent molecules were used. The calculated values of the density, hydr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ddfadcb362ef3d28065f399a5ea7df17
https://doi.org/10.1016/j.molliq.2016.10.062
https://doi.org/10.1016/j.molliq.2016.10.062
Autor:
John H. Harding, Colin L. Freeman, P. Mark Rodger, Shaun Hall, Riccardo Innocenti Malini, Yuriy G. Bushuev
Publikováno v:
CrystEngComm. 18:92-101
We report results from studies using four different protocols to prepare hydrated amorphous calcium carbonate, ranging from random initial structures to melting hydrated mineral structures. All protocols give good agreement with experimental X-ray st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::74ac94704443313fc9e51839b10e8e87
https://doi.org/10.1039/c5ce01536g
https://doi.org/10.1039/c5ce01536g
Publikováno v:
Crystal Growth & Design. 15:5269-5279
The results of molecular dynamics simulations of hydrated amorphous calcium carbonate (CaCO3·nH2O: ACC) are presented. ACC properties were investigated on atomistic, supramolecular, and thermodynamic levels. The clustering of water occluded in the i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd30644dd986e113a56b106c0b91b8f8
https://doi.org/10.1021/acs.cgd.5b00771
https://doi.org/10.1021/acs.cgd.5b00771
Autor:
German Sastre, Yuriy G. Bushuev
Publikováno v:
The Journal of Physical Chemistry C. 114:19157-19168
For an investigation of thermodynamic synthesis feasibility of pure silica zeolites, we applied computer simulations with two force fields BS and SLC. The recently developed BS force field excellently fits experimental enthalpies of pure silica zeoli
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::74a8a11b0a6978a8a63c00c5ebe86282
https://doi.org/10.1021/jp107296e
https://doi.org/10.1021/jp107296e
Autor:
German Sastre, Yuriy G. Bushuev
Publikováno v:
Microporous and Mesoporous Materials. 129:42-53
The amount and location of water trapped during the synthesis of pure silica ITH zeolite has been carefully predicted by atomistic simulations with the employment of a new forcefield. The presented forcefield can be used to model accurately the struc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::84a6f0bea108e2a5fe73c62c7ecc19f6
https://doi.org/10.1016/j.micromeso.2009.08.031
https://doi.org/10.1016/j.micromeso.2009.08.031
Publikováno v:
The Journal of Physical Chemistry C. 114:345-356
The investigation of stability of as-made Beta zeolite polymorphs A, B, and C (BEA, BEB, and BEC) was carried out on the basis of lattice energy minimization and molecular dynamic atomistic simulations. The force field employed provided an excellent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f2212a96353f3ed64221aa212482e0e
https://doi.org/10.1021/jp907694g
https://doi.org/10.1021/jp907694g
Publikováno v:
RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname
instname
Water intrusion-extrusion in hydrophobic microporous AFI, IFR, MTW and TON pure silica zeolites (zeosils) has been investigated through molecular dynamics (MD) simulations. It was found that intruded water volumes correlate with the free volume of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e851377a69f019d6e9e22a86ede0f83
https://doi.org/10.1021/jp306188m
https://doi.org/10.1021/jp306188m
