Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Apostolos T. Lakkas"'
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:
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
Autor:
Apostolos T. Lakkas
Η εκθετική αύξηση των υπολογιστικών πόρων τις τελευταίες δεκαετίες, σε συνδυασμό με την ανάπτυξη μοντέλων και προηγμένων υπολογιστικών
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9dcc6321dd44115fb7fad8b74832d0f4
https://doi.org/10.12681/eadd/50413
https://doi.org/10.12681/eadd/50413
Publikováno v:
Macromolecules. 52:5337-5356
A self-consistent field (SCF) theoretic approach, using a general excess Helmholtz energy density functional that includes a square gradient term, is derived for polymer melt surfaces and implemented for linear polyethylene films over a variety of te
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5dd0677e44f01911f6769f456ac9c785
https://doi.org/10.1021/acs.macromol.9b00795
https://doi.org/10.1021/acs.macromol.9b00795
Publikováno v:
Polymers
Volume 13
Issue 8
Polymers, Vol 13, Iss 1197, p 1197 (2021)
Volume 13
Issue 8
Polymers, Vol 13, Iss 1197, 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://explore.openaire.eu/search/publication?articleId=doi_dedup___::979e2089bc816f148711e86fa3676382
Publikováno v:
Soft matter. 17(15)
Polymer/matrix nanocomposites (PNCs) are materials with exceptional properties. They offer a plethora of promising applications in key industrial sectors. In most cases, it is preferable to disperse the nanoparticles (NPs) homogeneously across the ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9857138073c2c4f6784c91b840191a23
https://pubmed.ncbi.nlm.nih.gov/33729266
https://pubmed.ncbi.nlm.nih.gov/33729266
Publikováno v:
INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING ICCMSE 2020.
We present a finite element code, which was developed to perform simulations based on self-consistent field theory considering three-dimensional domains of arbitrary geometry. The aim is to address systems comprising polymer melts in contact with sol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fdba9f7de71848fcff728703fa2bca9d
https://doi.org/10.1063/5.0047729
https://doi.org/10.1063/5.0047729
Publikováno v:
Macromolecules. 51:9798-9815
A mesoscopic simulation approach is developed for liquid–gas interfaces of weakly and strongly entangled polymer melts and implemented for linear polyethylene at 450 K. A combined particle and field-theoretic treatment is adopted based on aggressiv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59e48df4d823867f4cc67759893491e6
https://doi.org/10.1021/acs.macromol.8b01873
https://doi.org/10.1021/acs.macromol.8b01873