Evolution of self-diffusion and local structure in some amines over a wide temperature range at high pressures: a molecular dynamics simulation study.
Self-diffusion and structural properties of ammonia, methylamine and trimethylamine have been studied by molecular dynamics simulation in the temperature range between the melting pressure curve and 700 K at pressures up to 400 MPa. The calculation results agree well with the experiment, which suggests that one can use the simulation method as a powerful tool to obtain self-diffusion coefficients over wide range of temperatures and pressures, under which it is rather difficult for experiments. The local structures of such fluids are investigated by calculating radial distribution functions (RDFs), the numbers of hydrogen bonds and coordination numbers. The correlation between self-diffusion and structural properties, and the influence of temperature and pressure on them are discussed. The simulation results demonstrate that the temperature effects are more pronounced than the pressure effects on self-diffusion and structural properties, and the effect of hydrogen bonding on the translational dynamics in any of these systems is a minor factor, while it is mainly affected by the close packing of amine molecules.
School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275, PR China.
Huajie
H
Feng
Xin
X
Liu
Wei
W
Gao
Xiaojuan
X
Chen
Jing
J
Wang
Liuping
L
Chen
Hans-Dietrich
HD
Lüdemann
D000641:Ammonia / Q000737:chemistry*; D004058:Diffusion; D006860:Hydrogen Bonding; D008744:Methylamines / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011312:Pressure; D013696:Temperature
D008744:Methylamines; D000641:Ammonia; C027451:methylamine; C023336:trimethylamine