Zobrazeno 1 - 10
of 123
pro vyhledávání: '"Peter A. Monson"'
Autor:
Peter A. Monson, Anish Desouza
Publikováno v:
Adsorption. 27:253-264
We present a coarse grained lattice gas model for the thermodynamics and dynamics of adsorption and desorption in three dimensionally ordered mesoporous carbons, originally developed as templates for the synthesis of zeolites with mesoporosity. We mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::92792dd5fe7706d3aa6374c4b5f34327
https://doi.org/10.1007/s10450-020-00285-6
https://doi.org/10.1007/s10450-020-00285-6
Publikováno v:
The Journal of Physical Chemistry C. 124:21646-21655
We present a mean-field density functional theory (MFDFT) study of adsorption and desorption for nitrogen at 77 K in three-dimensional (3D) geometrical models of ordered and random mesoporous silic...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed61135c3d6e4417e789c7b99e2b2677
https://doi.org/10.1021/acs.jpcc.0c07571
https://doi.org/10.1021/acs.jpcc.0c07571
Publikováno v:
The Journal of Physical Chemistry C. 124:21591-21607
Valiullin et al. [J. Phys. Chem. C 2019, 123, 16239] have developed a statistical theory describing adsorption/desorption hysteresis in one-dimensional pore structures with structural disorder. The...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::53a196d7a5482e9a59b3507a95c543b1
https://doi.org/10.1021/acs.jpcc.0c06710
https://doi.org/10.1021/acs.jpcc.0c06710
Publikováno v:
Langmuir. 35:5702-5710
We present a dynamic mean field theory (DMFT) and nonequilibrium dual control volume grand canonical molecular dynamics (GCMD) simulation study of steady-state fluid transport in slit-shaped mesopores under an applied chemical potential gradient. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::476d41109274f8c0b23f683c282286f1
https://doi.org/10.1021/acs.langmuir.9b00112
https://doi.org/10.1021/acs.langmuir.9b00112
Autor:
Ashutosh Rathi, Peter A. Monson, Artur Svidrytski, Dzmitry Hlushkou, Ulrich Tallarek, David M. Ford
Publikováno v:
Langmuir. 34:9936-9945
Three-dimensional physical reconstruction of the random mesopore network in a hierarchically structured, macroporous-mesoporous silica monolith via electron tomography has been used to generate a lattice model of amorphous, mesoporous silica. This ge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8060a2639a3023b8f6f243094c01ca76
https://doi.org/10.1021/acs.langmuir.8b01971
https://doi.org/10.1021/acs.langmuir.8b01971
Publikováno v:
Molecular Simulation. 44:453-462
We investigate the ability of a reactive model of silica to build crystalline zeolite frameworks with an enhanced sampling approach based on replica exchange Monte Carlo (REMC) simulations. In our ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3aa9044c407376c88301ac1f304391bd
https://doi.org/10.1080/08927022.2017.1399375
https://doi.org/10.1080/08927022.2017.1399375
Publikováno v:
The journal of physical chemistry letters. 10(20)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1460c0a419a1e5f6cf1423d92d131d24
https://pubmed.ncbi.nlm.nih.gov/29909633
https://pubmed.ncbi.nlm.nih.gov/29909633
Publikováno v:
The Journal of chemical physics. 150(13)
The properties of the body-centered-cubic (bcc) solid phase of hard spheres are challenging to compute because of its lack of mechanical and thermodynamic stability, yet this structure remains of interest for theoretical and practical reasons. Densit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c792d9336b58460b85acfd6252f45547
https://pubmed.ncbi.nlm.nih.gov/30954047
https://pubmed.ncbi.nlm.nih.gov/30954047
Publikováno v:
The journal of physical chemistry letters. 9(13)
We investigate the formation of zeolite structures in replica-exchange Monte Carlo simulations of a reactive model of silica polymerization. The simulations incorporate hard spheres to model the effect of excluded volume caused by structure-directing
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6bf890f87ba01af06f2861e653f77f9
https://pubmed.ncbi.nlm.nih.gov/31566969
https://pubmed.ncbi.nlm.nih.gov/31566969
Publikováno v:
The Journal of Physical Chemistry C. 119:28046-28054
We use parallel tempering Monte Carlo simulations to search for crystalline states of a lattice model of silica polymerization in the presence of structure directing agents (SDAs). Following previous work where we have discretized continuous space in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3905fc3b63cb70fc21ecd0e928eca5b7
https://doi.org/10.1021/acs.jpcc.5b09450
https://doi.org/10.1021/acs.jpcc.5b09450