Zobrazeno 1 - 10
of 296
pro vyhledávání: '"Doros N. Theodorou"'
Publikováno v:
Computation, Vol 11, Iss 6, p 106 (2023)
Mesoscopic simulations of long polymer chains and soft matter systems are conducted routinely in the literature in order to assess the long-lived relaxation processes manifested in these systems. Coarse-grained chains are, however, prone to unphysica
Externí odkaz:
https://doaj.org/article/3486fdb5345646f188d9b8907838a329
Publikováno v:
Computation, Vol 9, Iss 5, p 57 (2021)
In this article, we publish the one-dimensional version of our in-house code, RuSseL, which has been developed to address polymeric interfaces through Self-Consistent Field calculations. RuSseL can be used for a wide variety of systems in planar and
Externí odkaz:
https://doaj.org/article/e7f68f3951074685808e2ff547e2a0e1
Publikováno v:
Polymers, Vol 13, Iss 8, p 1197 (2021)
We investigate single and opposing silica plates, either bare of grafted, in contact with vacuum or melt phases, using self-consistent field theory. Solid–polymer and solid–solid nonbonded interactions are described by means of a Hamaker potentia
Externí odkaz:
https://doaj.org/article/9b08b2c7563b4fc489a032617d70889e
Autor:
Niki Vergadou, Doros N. Theodorou
Publikováno v:
Membranes, Vol 9, Iss 8, p 98 (2019)
With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the
Externí odkaz:
https://doaj.org/article/6bf16f0d3e1a44d3adf0855161b456de
Publikováno v:
Polymers, Vol 10, Iss 10, p 1156 (2018)
In previous work by the authors, a new methodology was developed for Brownian dynamics/kinetic Monte Carlo (BD/kMC) simulations of polymer melts. In this study, this methodology is extended for dynamical simulations of crosslinked polymer networks in
Externí odkaz:
https://doaj.org/article/17cf67bc3b0e4b3db0f28bd635dc1a74
Autor:
Doros N. Theodorou
Publikováno v:
The Journal of Physical Chemistry B. 127:2643-2648
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b168d9f8fa4316cbd82a711791d3851a
https://doi.org/10.1021/acs.jpcb.3c00996
https://doi.org/10.1021/acs.jpcb.3c00996
Publikováno v:
The Journal of Physical Chemistry B. 126:7454-7474
Predicting the distribution of a chemical species across multiple phases is of critical importance to environmental protection, pharmaceuticals, and high added-value chemicals. Computationally, this problem is addressed by determining the free energy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5897732da95f3c423fa5b87345c6e004
https://doi.org/10.1021/acs.jpcb.2c05306
https://doi.org/10.1021/acs.jpcb.2c05306
Publikováno v:
Soft Matter. 17:10873-10890
Zwitterionic polymers are very promising candidates for antifouling materials that exhibit high chemical stability as compared to polyethylene glycol-based systems. A number of simulation and experimental studies have emerged over recent years for th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c761a4e79dfa5f39e30f1d199dbbef7b
https://doi.org/10.1039/d1sm01255j
https://doi.org/10.1039/d1sm01255j
Autor:
Grigorios Megariotis, Georgios Mikaelian, Aggelos Avramopoulos, Nikolaos Romanos, Doros N. Theodorou
Publikováno v:
Journal of molecular graphicsmodelling. 117
Fluoxetine, which is a well-known antidepressant drug, is studied in hydrated cholesterol-free and cholesterol-containing lipid bilayers through unbiased and biased atomistic molecular dynamics simulations. The latter are conducted for the calculatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36c517ce46b112adc426fb8d0065943a
https://pubmed.ncbi.nlm.nih.gov/35987186
https://pubmed.ncbi.nlm.nih.gov/35987186
Autor:
Wilco M.H. Verbeeten, Doros N. Theodorou, Georgios G. Vogiatzis, A. P. Sgouros, Christos Tzoumanekas, David Nieto Simavilla, Vasilis Georgilas
Publikováno v:
Repositorio Institucional de la Universidad de Burgos (RIUBU)
instname
BIRD: BCAM's Institutional Repository Data
Macromolecules, 53(3), 789-802. American Chemical Society
instname
BIRD: BCAM's Institutional Repository Data
Macromolecules, 53(3), 789-802. American Chemical Society
Anisotropic thermal transport induced by deformation and the linear relation between the thermal conductivity and stress tensors, also known as the stress-thermal rule (STR), are tested via molecular dynamics simulations in well-entangled linear poly
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39807117470e73f08842b8a1c6322ba1
https://research.tue.nl/en/publications/3138c262-8d33-4146-9890-f4d835633d6b
https://research.tue.nl/en/publications/3138c262-8d33-4146-9890-f4d835633d6b