Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Malek O. Khan"'
Autor:
John M. A. Grime, Malek O. Khan
Publikováno v:
Journal of chemical theory and computation. 6(10)
A system of counterions between charged surfaces is investigated, with the surfaces represented by uniform charged planes and three different arrangements of discrete surface charges - an equispaced grid and two different clustered arrangements. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bdf8e50e0805f1e31451a37e0185ed2
https://pubmed.ncbi.nlm.nih.gov/26616782
https://pubmed.ncbi.nlm.nih.gov/26616782
Publikováno v:
Langmuir. 26:6343-6349
The interaction between two charged surfaces, with discrete or uniform charge distributions, embedded in a solution of rodlike counterions has been studied. Monte Carlo simulations and density functional theory have been applied to study the concentr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fbbde9fef5ca398c380b26f1d88c590c
https://doi.org/10.1021/la903940j
https://doi.org/10.1021/la903940j
Autor:
Derek Y. C. Chan, Malek O. Khan
Publikováno v:
Macromolecules. 38:3017-3025
The effect of adding tetravalent counterions to polyelectrolytes of varying stiffness is investigated by a flat histogram Monte Carlo technique that is capable of giving the free energy of the system by direct simulation. The ensemble average of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a936bbb0eedf82a2dc3becbcc870e08
https://doi.org/10.1021/ma0491863
https://doi.org/10.1021/ma0491863
Publikováno v:
Journal of Computational Chemistry. 26:72-77
We present a method of parallelizing flat histogram Monte Carlo simulations, which give the free energy of a molecular system as an output. In the serial version, a constant probability distribution, as a function of any system parameter, is calculat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86b3d8e211119988928b147d5d9dff93
https://doi.org/10.1002/jcc.20143
https://doi.org/10.1002/jcc.20143
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 110:126-129
The behavior of polyampholytes (PAs) in electric fields is investigated by Monte Carlo simulations. In bulk it is found that the response of the PA depends on the charge sequence. For small repeating units of positive and negative charges the respons
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::faca254d34b4a6997bc94f85107029ab
https://doi.org/10.1007/s00214-003-0466-y
https://doi.org/10.1007/s00214-003-0466-y
Autor:
Malek O. Khan, Derek Y. C. Chan
Publikováno v:
The Journal of Physical Chemistry B. 107:8131-8139
The force-extension behavior of charged polymers is investigated by the means of Monte Carlo simulations in the stress ensemble, strain ensemble and by a method which gives the free energy for a chosen range of end-to-end distances. All three methods
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e14086c9620807eba030717609126b08
https://doi.org/10.1021/jp0273530
https://doi.org/10.1021/jp0273530
Publikováno v:
Langmuir. 18:6429-6436
The force between two planar charged surfaces in the presence of polyampholytes (PAs) is investigated as a function of the surface separation. The model system contains PA molecules with zero net charge adsorbing onto the charged surfaces from a dilu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6d3243b98d5545783339ab5c871cba01
https://doi.org/10.1021/la020094l
https://doi.org/10.1021/la020094l
Publikováno v:
The Journal of Chemical Physics. 116:3917-3924
The polarizabilities of polyampholytes have been calculated in Monte Carlo simulations. For chains with random charge topologies, the polarizability increases with the chain length and the chain flexibility. For block copolymers, the polarizability i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fdc1ac360e54e4f1758a7c1d814243f7
https://doi.org/10.1063/1.1448288
https://doi.org/10.1063/1.1448288
Publikováno v:
Langmuir. 18:1426-1432
The stability of a colloidal solution consisting of a mixture of charged spherical aggregates and polyampholytes is investigated by means of Monte Carlo simulations. The double-layer repulsion between the charged macroions is reduced upon addition of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51bd2de97d7b9e39a5a460847e580256
https://doi.org/10.1021/la011047g
https://doi.org/10.1021/la011047g
Publikováno v:
Macromolecules. 34:4216-4221
The adsorption of flexible polyampholytes to charged surfaces has been investigated. The electrostatic interactions are included in a mean-field manner, while the chain connectivity is treated by Metropolis Monte Carlo (MC) simulations. For large eno
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2077c03640d905f6778044852474fa17
https://doi.org/10.1021/ma001437u
https://doi.org/10.1021/ma001437u