Structural and transport properties of ammonia along the principal Hugoniot
Institute of Applied Physics and Computational Mathematics · Peking University · +1 more institution
Abstract
Abstract We investigate, via quantum molecular dynamics simulations, the structural and transport properties of ammonia along the principal Hugoniot for temperatures up to 10 eV and densities up to 2.6 g/cm 3 . With the analysis of the molecular dynamics trajectories by use of the bond auto-correlation function, we identify three distinct pressure-temperature regions for local chemical structures of ammonia. We derive the diffusivity and viscosity of strong correlated ammonia with high accuracy through fitting the velocity and stress-tensor autocorrelation functions with complex functional form which includes structures and multiple time scales. The statistical error of the transport properties is estimated.…
Citation impact
- FWCI
- 30.70
- Percentile
- 100%
- References
- 35
Authors
5- DLDafang LiCorresponding
Institute of Applied Physics and Computational Mathematics
- CWCong Wang
Peking University, Institute of Applied Physics and Computational Mathematics
- JYJun Yan
Peking University, Institute of Applied Physics and Computational Mathematics
- ZFZhen‐Guo Fu
Institute of Applied Physics and Computational Mathematics
- PZPing Zhang
Institute of Applied Physics, Peking University, Institute of Applied Physics and Computational Mathematics
Topics & keywords
- Principal (computer security)
- Ammonia
- Computer science
- Chemistry
- Biochemistry
- Computer security
- Clean water and sanitation
Funding
- NNNational Natural Science Foundation of ChinaAwards: TZ2016001, TZ2016005, 11675024, 11734013, No. 11675023, 11474034, 11625415, U1530258, 11675023
- CAChina Academy of Engineering PhysicsAwards: 2015B0102022, U1530258, YZ2015014, TZ2016001, TZ2016005
- SCScience Challenge ProjectAwards: TZ2016001, No. TZ2016005, TZ2016005, No. TZ2016001
- NSNational Safety Academic Fund