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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Atomistic Molecular Simulations for Engineering Applications
Jadran Vrabec et al.
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Thermodynamic data from force fields gained recognition
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Transport properties
Methanol
CyclohexaneToluene
Ethanol
CCl4
Acetone
Benzene
20 binary mixtures
Molecular models Rigid molecules
(united atom) Lennard-Jones sites,
point charges, dipoles, quadrupoles
Parameters optimized to saturated liquid density and vapor pressure (partly also self-diffusion)
Mixing behavior: predicted
Guevara-Carrion et al., J. Chem. Phys. 144, 124501 (2016)
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Example: Methanol + Toluene
Diffusion coefficients
Shear viscosity
Thermal conductivity
Self-diffusion
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Massively parallel molecular dynamics code: ls1
Flow
Nucleation
Force fields: Rigid, Lennard-Jones based, incl. electrostatics
Tersoff potential for solids
„Large“ systems, „long“ time scales
Concurrency in space, not in time
Niethammer et al.,J. Chem. Theory Comput. 10 (2014) 4455
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
21 trillion molecules simulation on Hazel Hen
max. 2.1ˑ1013 molecules
1.33 PFLOPS absolute performance
88% weak scaling efficiency
80% strong scaling efficiency
9% of single precision peak performance
Tchipev et al., Int. J. High Perf. Comput. Appl., in press (2019)
wea
k sc
alin
gst
rong
sca
ling
Hazel Hen SuperMUC
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Simulation of evaporation with ls1𝑬
𝑥 𝑬: Energy𝒏: Number of particles
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Simulation of evaporation with ls1Equimolar LJ mixture evaporating through a very dense gas (~isothermal)
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Time dependence of partial densities during evaporation... spatially resolved
Coordinate / σ
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
“D-squared law” for planar film
Pure lowboiler
Pure high boiler
Equimolarmixture
Flim
thic
knes
s
simulation data
analytical modelbased on diffusion coefficients
Chatwell et al., Int. J. Heat Mass Transf., in press (2019)
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Quasi-stationary simulation of evaporation
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Distance between thermostat region and interface Ln
Ln Distance to thermostatTxy Temperature in x, y directionsTz Temperature in z directionTi Interface temperature
ρ Densityj / jH Molar flux / Hertz flux
Molar flux j only depends on interface temperature Ti
Heinen et al., J. Chem. Phys. 145: 081101 (2016)
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Stationary simulation of evaporationFresh liquid is supplied from the left side to attain constant interface position
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Temperature, density and velocity profiles @ Tl*=0.95Velocity distribution function is Maxwellian everywhere
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Temperature, density and velocity profiles @ Tl*=0.6Velocity distribution function is not Maxwellian at the interface
A thermalization region can be define in which the Maxwellian is re-attained
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Liquid nitrogen injection (instead of oxygen)
Spray
Diffuse mixing
Injector operatingpressure:
𝑝 1 MPa
𝑝 6 MPa
Dahms, Oefelein: Phys. Fluids 25 (2013)
Also, helium instead of hydrogen …
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Dual Control Volume (DCV)
y
zx
N2 H2
𝑦 1𝜌 𝑐𝑜𝑛𝑠𝑡. 𝜌 𝑇,𝑝𝑇 270 K𝑇 118 K
𝑵 𝟏𝟎𝟕
Pressure𝑝 4 MPa𝑝 12 MPa𝑝 20 MPa
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Vapor-liquid phase diagram of N2 + H2
simulation data
experimental data
equation of state
+
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Visualization: Liquid N2 evaporating into H2
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Evolution of temperature and density
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Evolution of temperature and density
114.5 K
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Instationary simulation of a shock tubeA pure fluid at different densities interacts with itself
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Circular marks are visible where the expanding spherical atmospheric shockwaves from the gun firing meet the water surface
expanding phase
stationary phase
overall
Shock wave results
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Density Temperature Drift velocity
Results for shock wave …
Contact discontinuity(material boundary)
Rarefaction wave
Shock front
simulation data
LJTS
PeTS
agree very well with discontinuous Galerkin spectral element solutionof the multiphase Riemann problem (Hitz, Munz, IAG, University of Stuttgart)
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo
Classical force fields contain thermodynamic properties
adequately
Molecular dynamics simulations of inhomogeneous fluids
may efficiently use large machines
The spectrum of possible applications of molecular
modeling and simulation is very wide
Summary
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Prof. Dr.-Ing. habil. Jadran VrabecFachgebiet Thermodynamik und Thermische Verfahrenstechnik
Fakultät III – Prozesstechnik
Thermo