Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Katerina S. Karadima"'
Publikováno v:
ACS Omega, Vol 8, Iss 37, Pp 33481-33492 (2023)
Externí odkaz:
https://doaj.org/article/eed789cdbebd4d658b59e2b3b567f524
Autor:
Giovanni Garberoglio, M. Natália D. S. Cordeiro, Mária Lbadaoui-Darvas, Satoshi Takahama, Athanasios Nenes, Katerina S. Karadima
Publikováno v:
Molecular Simulation. :1-38
We present a comprehensive review of methods and applications of molecular simulations of interfacial systems. We give a detailed overview of the main techniques and major challenges in the followi...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f44c1311fef7f0f567b39ec21f6f626e
https://doi.org/10.1080/08927022.2021.1980215
https://doi.org/10.1080/08927022.2021.1980215
The organic fraction of atmospheric particulate matter contains tens of thousands of complex compounds that have one or more functional groups. Quantifying the physical and chemical properties of each of these compounds experimentally is challenging
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09d7416ee7a08e01f62cebeebead25a3
https://doi.org/10.5194/egusphere-egu22-6382
https://doi.org/10.5194/egusphere-egu22-6382
Using Delaunay tessellation followed by Monte Carlo integration, we geometrically analyze atomistically-detailed model structures of aerosol nanoparticles to connect their free volume to their phase state. Nanoparticles investigated consist of water,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ec800c79cb5af789f82b5e8bb2738164
https://doi.org/10.5194/egusphere-egu22-13250
https://doi.org/10.5194/egusphere-egu22-13250
Publikováno v:
Polymers, Vol 13, Iss 2749, p 2749 (2021)
Polymers
Volume 13
Issue 16
Polymers, 13 (16)
Polymers
Volume 13
Issue 16
Polymers, 13 (16)
Detailed molecular dynamics (MD) simulations are employed to study how the presence of adsorbed domains and nanoparticle bridging chains affect the structural, conformational, thermodynamic, and dynamic properties of attractive polymer nanocomposite
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6ce934db06c22132ec79dcd3f27e832
https://www.mdpi.com/2073-4360/13/16/2749
https://www.mdpi.com/2073-4360/13/16/2749
Organic aerosols have been typically considered to be liquid, with equilibration between gas and aerosol phase assumed to be reached within seconds. However, Virtanen et al. (Nature, 2010) suggested that particles in amorphous solid state may also oc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::473b4ea1db3a357cd6bf0354fd901ef7
https://doi.org/10.5194/egusphere-egu21-4141
https://doi.org/10.5194/egusphere-egu21-4141
We explore the morphologies of multicomponent nanoparticles through atomistic molecular dynamics simulations under atmospherically relevant conditions. The particles investigated consist of both organic (cis-pinonic acid/CPA, 3-methyl-1,2,3-butanetri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43ed50b889b2db298c9f073f5228282d
https://www.atmos-chem-phys-discuss.net/acp-2018-1098/
https://www.atmos-chem-phys-discuss.net/acp-2018-1098/
Autor:
Sotiris E. Pratsinis, Eirini Goudeli, Vlasis G. Mavrantzas, Anastasia Spyrogianni, Katerina S. Karadima
Publikováno v:
The Journal of Chemical Physics, 148 (6)
Agglomerate settling impacts nanotoxicology and nanomedicine as well as the stability of engineered nanofluids. Here, the mobility of nanostructured fractal-like SiO2 agglomerates in water is investigated and their settling rate in infinitely dilute
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a8eb9ca0e2d070e0a82176aeeef5988
https://pubmed.ncbi.nlm.nih.gov/29448768
https://pubmed.ncbi.nlm.nih.gov/29448768
Publikováno v:
Physical chemistry chemical physics : PCCP. 19(25)
Molecular dynamics (MD) simulations were employed to investigate the local structure and local concentration in atmospheric nanoparticles consisting of an organic compound (cis-pinonic acid or n-C30H62), sulfate and ammonium ions, and water. Simulati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e473747b77046a818b77b0e61706f07
https://pubmed.ncbi.nlm.nih.gov/28621372
https://pubmed.ncbi.nlm.nih.gov/28621372