Thermal characterization assessment of rigid and flexible water models in a nanogap using molecular dynamics
CHEMICAL PHYSICS LETTERS, cilt.687, ss.270-275, 2017 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 687
- Basım Tarihi: 2017
- Doi Numarası: 10.1016/j.cplett.2017.09.012
- Dergi Adı: CHEMICAL PHYSICS LETTERS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.270-275
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
Özet
The thermal properties of the TIP3P and TIP5P water models are investigated using equilibrium and nonequilibrium molecular dynamics techniques in the presence of solid surfaces. The performance of the non-equilibrium technique for rigid molecules is found to depend significantly on the distribution of atomic degrees of freedom. An improved approach to distribute atomic degrees of freedom is proposed for which the thermal conductivity of the TIP5P model agrees more closely with equilibrium molecular dynamics and experimental results than the existing state of the art. (C) 2017 Elsevier B.V. All rights reserved.