PROF. DR.-ING. HABIL. JADRAN VRABEC ThET Fully automatized determination of Fundamental Equations of State based on molecular simulations in the cloud CAPE Forum Paderborn, 29.04.2015 Andreas Köster Tao Jiang Gábor Rutkai Colin W. Glass Jadran Vrabec
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PROF. DR.-ING. HABIL. JADRAN VRABEC ThET
Fully automatized determination of
Fundamental Equations of State based on
molecular simulations in the cloud
CAPE Forum
Paderborn, 29.04.2015
Andreas Köster
Tao Jiang
Gábor Rutkai
Colin W. Glass
Jadran Vrabec
PROF. DR.-ING. HABIL. JADRAN VRABEC ThET
R. Span, “Multiparameter Equations of State”, Springer, Berlin (2000)
accurate knowledge in entire fluid region : ~10 substances
For pure chemical substances…
satisfactory knowledge : <100 substances
For mixtures…
the knowledge is much worse
Problem: scarce experimental data
PROF. DR.-ING. HABIL. JADRAN VRABEC ThET
Fundamental equation of state (FEOS) correlation
, ,E N V S
, ,H N p S , ,F N V T , ,G N p T
/ ,1 / ,F T N T V
E
H
F
G
S
V
p
T
N
: internal energy
: enthalpy
: Helmholtz energy
: Gibbs energy
: entropy
: volume
: pressure
: temperature
: particle number
= “explicit function in terms of N, (1/T), and V”
Every thermodynamic property is
a combination of
/
1 /
xyz
x y z
F T
T V N
PROF. DR.-ING. HABIL. JADRAN VRABEC ThET
/1 /
1 /
mnm n
mnm n
F RTT A
T
pressure
internal energy
enthalpy
01
pA
RT
10
EA
RT
10 01
HA A
RT
Thermodynamic properties from FEOS
( / )N V
20
vc
AR isochoric heat cap.
PROF. DR.-ING. HABIL. JADRAN VRABEC ThET
2
01 11
20
01 022
pA Ac
AR A A
2
201 11
01 02
20
2A AMw
A ART A
01 02 11
2
01 11 20 01 022
A A AR
A A A A A
speed of sound
Joule-Thomson coeff.
isobaric heat cap.
Thermodynamic properties from FEOS
02 01
1
2T
RTA A
isothermal comp.
PROF. DR.-ING. HABIL. JADRAN VRABEC ThET
Molecular Simulation
Molecular dynamics (MD) Monte Carlo (MC)
PROF. DR.-ING. HABIL. JADRAN VRABEC ThET
Simulation framework
R. Lustig., Mol. Phys., 110, 3041 (2012).
R. Lustig., Mol. Sim., 37, 457 (2011).
R. Lustig., J. Chem. Phys., 100, 3060 (1994).
A single MD or MC
simulation run per state
point yields:
ms2
C. W. Glass et al., Comp. Phys. Comm., 185, 3302 (2014).