Vasilios Raptis

Dr. Vasilios Raptis

Computer Science and Engineering, European University Cyprus, Nicosia, Lefkosía, Cyprus
orcid

Research Focus & Metrics

Academic Career Length

23Years (2004-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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26 May 2016 in The Journal of Physical Chemistry C
Verified
Journal Article
Closed access
AKAndreas Kaltzoglou
Andreas Kaltzoglou
MAMaria Antoniadou
Maria Antoniadou
AKAthanassios G. Kontos
Athanassios G. Kontos
CSConstantinos C. Stoumpos
Constantinos C. Stoumpos
DPDorothea Perganti
Dorothea Perganti
PFPolycarpos Falaras
Polycarpos Falaras

1 May 2016 in Biomaterials
Verified
Journal Article
Closed access
ETEvangelia Tegou
Evangelia Tegou
MMMaria Magana
Maria Magana
AKAlexandra Eleni Katsogridaki
Alexandra Eleni Katsogridaki
AIAnastasios Ioannidis
Anastasios Ioannidis
Vasilios RaptisVasilios Raptis
Vasilios Raptis
GTGeorge P. Tegos
George P. Tegos

1 December 2015 in Electrochimica Acta
Verified
Journal Article
Closed access
AKAndreas Kaltzoglou
Andreas Kaltzoglou
MAMaria Antoniadou
Maria Antoniadou
DPDorothea Perganti
Dorothea Perganti
ESEirini Siranidi
Eirini Siranidi
Vasilios RaptisVasilios Raptis
Vasilios Raptis
PFPolycarpos Falaras
Polycarpos Falaras

4 September 2018 in The Journal of Physical Chemistry B
Verified
Journal Article
Open access
SRSadia Rahman
Sadia Rahman
OLOlga Lobanova
Olga Lobanova
GJGuadalupe Jiménez-Serratos
Guadalupe Jiménez-Serratos
CBCarlos Braga
Carlos Braga
Vasilios RaptisVasilios Raptis
Vasilios Raptis
AGAmparo Galindo
Amparo Galindo
The SAFT-γ Mie group-contribution equation of state [ Papaioannou J. Chem. Phys. 2014, 140, 054107] is used to develop a transferable coarse-grained (CG) force-field suitable for the molecular simulation of linear alkanes. A heterogroup model is fashioned at the resolution of three carbon atoms per bead in which different Mie (generalized Lennard-Jones) interactions are used to characterize the terminal (CH3–CH2–CH2−) and middle (−CH2–CH2–CH2−) beads. The force field is developed by combining the SAFT-γ CG top-down approach [ Avendaño J. Phys. Chem. B 2011, 115, 11154], using experimental phase-equilibrium data for n-alkanes ranging from n-nonane to n-pentadecane to parametrize the intermolecular (nonbonded) bead–bead interactions, with a bottom-up approach relying on simulations based on the higher resolution TraPPE united-atom (UA) model [ Martin; , Siepmann J. Phys. Chem. B 1998, 102, 2569] to establish the intramolecular (bonded) interactions. The transferability of the SAFT-γ CG model is assessed from a detailed examination of the properties of linear alkanes ranging from n-hexane (n-C6H14) to n-octadecane (n-C18H38), including an additional evaluation of the reliability of the description for longer chains such as n-hexacontane (n-C60H122) and a prototypical linear polyethylene of moderate molecular weight (n-C900H1802). A variety of structural, thermodynamic, and transport properties are examined, including the pair distribution functions, vapor–liquid equilibria, interfacial tension, viscosity, and diffusivity. Particular focus is placed on the impact of incorporating intramolecular interactions on the accuracy, transferability, and representability of the CG model. The novel SAFT-γ CG force field is shown to provide a reliable description of the thermophysical properties of the n-alkanes, in most cases at a level comparable to the that obtained with higher resolution models.


3 November 2007 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
TRTheophanes E. Raptis
Theophanes E. Raptis
Vasilios RaptisVasilios Raptis
Vasilios Raptis
JSJannis Samios
Jannis Samios