Article by Irish Scientist Featured in The Journal of Chemical PhysicsPosted on 16 April 2014
An article titled Single electron states in polyethylene by Y. Wang, D. MacKernan, D. Cubero D. F. Coker and N. Quirke is featured in the next week issues of The Journal of Chemical Physics and makes its cover. Donal MacKernan is currently researcher at UCD. Part of the computations reported in the paper were carried out using the National HPC Service Resources.
We present the abstract of the papers below with full access available at http://dx.doi.org/10.1063/1.4869831
We report computer simulations of an excess electron in various motifs of polyethylene at room temperature, including lamellar and interfacial regions between and as well as nanometre-sized voids. Electronic such as and are computed on the different phases using a block Lanczos algorithm. Our results suggest that the electronic for a heterogeneous can be approximated by summing the single phase weighted by their corresponding volume fractions. Additionally, a quantitative connection between the of the excess electron and the local atomic is presented.
|2nd EMEA Intel Parallel Computing Centres UGM
ICHEC hosts 2nd EMEA Intel Parallel Computing Centres User Group Meeting in Dublin
|PRACEdays15 Aviva Stadium 26 - 28 May 2015
Poster Call Now Open
|International HPC Summer School 2015
21-26 June, Toronto, Canada
|ICHEC-Xilinx Research Partnership
ICHEC-Xilinx Research Partnership
|National Service 2014 Usage Statistics
Quick 2014 Stats
|ICHEC releases National Service Review 2012-2013
ICHEC releases National Service Review 2012-2013
|ICHEC joins ETP4HPC
ICHEC now a member of European ETP4HPC programme
|ICHEC hosting PRACEdays15 Conference in Dublin
Call for Posters Open. Registration Open.