User Research Publications 2020


The following is a list of selected peer-reviewed publications by users of HLRS's computing systems in 2020. All publications acknowledge HLRS's computing systems in making the research they describe possible.

Albers M, Meysonnat PS, Fernex D, et al. 2020. Drag reduction and energy saving by spanwise traveling transversal surface waves for flat plate flow. Flow Turbul Combust. 105: 125-157.

Atzori M, Vinuesa R, Fahland G, et al. 2020. Aerodynamic effects of uniform blowing and suction on a NACA4412 airfoil. Flow Turbulence Combust. 105: 735-759.

Badalov SV, Wilhelm R, Schmidt WG. 2020. Photocatalytic properties of graphene-supported titania clusters from density-functional theory. J Comput Chem. 41(21): 1921-1930.

Beck A, Dürrwächter J, Kuhn T, et al. 2020. $hp$-Multilevel Monte Carlo methods for uncertainty quantification of compressible Navier-Stokes equations. SIAM J Sci Comput. 42(4): B1067-B1091.

Bellwied R, Borsanyi S, Fodor Z, et al. 2020. Off-diagonal correlators of conserved charges form lattice QCD and experiment. Phys Rev D. 101: 034506.

Bhowmik A, Halder SK, Alon OE. 2020. Impact of the transverse direction on the many-body tunneling dynamics in a two-dimensional bosonic Josephson junction. Sci Rep-UK. 10: 21476.

Biktagirov T, Schmidt WG, Gerstmann U. 2020. Spin decontamination for magnetic dipolar coupling calculations: application to high-spin molecules and solid-state spin qubits. Phys Rev Res. 2: 022024(R).

Bocchini A, Eigner C, Silberhorn C, et al. 2020. Understanding gray track formation in KTP: Ti3+ centers studied from first principles. Phys Rev Materials. 4: 124402.

Borsanyi S, Fodor Z, Guenther JN, et al. 2020. The QCD crossover at finite chemical potential from lattice simulations. Phys Rev Lett. 125: 052001.

Cappellini G, Bosin A, Serra G, et al. 2020. Electronic and optical properties of small metal fluoride clusters. ACS Omega 5(22): 13268-13277.

Chatwell RS, Vrabec J. 2020. Bulk viscosity of liquid noble gases. J Chem Phys. 152: 094503.

Chepkasov IV, Ghorbani-Asl M, Popov ZI, et al. 2020. Alkali metals inside bi-layer graphene and MoS2: insights from first-principles calculations. Nano Energy. 75: 104927. 

Chiarini A, Quadrio M, Auteri F. 2020. A direction-splitting Navier–Stokes solver on co-located grids. J Comp Phys. ePub Nov 26.

Chu X, Liu Y, Wang W, et al. 2020. Turbulence, pseudo-turbulence, and local flow topology in dispersed bubbly flow. Phys Fluids. 32: 083310.

Chu X, Wang W, Yang G, et al. 2020. Transport of turbulence across permeable interface in a turbulent channel flow: interface-resolved direct numerical simulation. Transport Porous Media. ePub Nov. 16.

Conroy AT, Ballance CP, Ramsbottom CA, Keenan FP. 2020. Electron-impact excitation of Fe i. Astrophys J. 902(1): 68.

Cormier M, Bühler M, Mauz M, et al. 2020. CFD prediction of tip vortex aging in the wake of a multi-MW wind turbine. J Phys Conf Ser. 1618: 06029.

Dehnhardt N, Luy JN, Klement P, et al. 2020. Mixed group 14-15 metalates as model compounds for doped lead halide perovskites. Angew Chem Int Ed. 10:1002/anie.202014696.

Diewald F, Lautenschlaeger MP, Stephan S, et al. 2020. Molecular dynamics and phase field simulations of droplets on surfaces with wettability gradient. Comp Methods Appl Mechan Eng. 361: 112773.

Donnari M, Pillepich A, Nelson, et al. 2021. Quenched fractions in the IllustrisTNG simulations: comparison with observations and other theoretical models. Mon Not R Astron Soc. 599(3): 4004-4024. (ePub Oct 10, 2020).

Dovesi R, Pascale F Civalleri B, et al. 2020. The CRYSTAL code, 1976-2020 and beyond, a long story. J Chem Phys. 152: 204111.

Dürrwächter J, Kurz M, Kopper P, et al. 2020. An efficient sliding mesh interface method for high-order discontinuous Galerkin schemes. Comput Fluids. ePub Dec 30.

Ehrle M, Waldmann, A, Lutz T, Krämer E. 2020. Simulation of transonic buffet with an automated zonal DES approach. CEAS Aeronautical J. 11: 1025-1036.

Encinar JA, Menendez JA. 2020. Potential drugs targeting early innate immune evasion of SARS-coronavirus 2 via 2'-O-methylation of viral RNA. Viruses. 12(5): 525.

Evrim C, Chu X, Laurien E. 2020. Analysis of thermal mixing characteristics in different T-junction configurations. Int J Heat Mass Tran. 158: 120019.

Evrim C, Laurien E. 2020. Numerical study of thermal mixing mechanisms in T-junctions. Appl Therm Eng. 116155.

Fernex D, Semaan R, Albers M, et al. 2020. Actuation response model from sparse data for wall turbulence drag reduction. Phys Rev Fluids. 5: 073901.

Flad D, Beck A, Guthke P. 2020. A large eddy simulation method for DGSEM using non-linearly optimized relaxation filters. J Comput Phys. 408: 109303.

Frey F, Thiemeier J, Öhrle C, et al. 2020. Aerodynamic interactions on Airbus Helicopters' compound helicopter RACER in cruise flight. J Am Helicopter Soc. 65(4): 1-14.

Ghaderzadeh S, Ladygin V, Ghorbani-Asl M, et al. 2020. Free-standing and supported MoS monolayers under cluster irradiation: insights from molecular dynamics simulations. ACS Appl Mater Interfaces. 12(33): 37454-37463.

Grandin M, Turc L, Battarbee M, et al. 2020. Hybrid-Vlasov simulation of auroral proton precipitation in the cusps: comparison of northward and southward interplanetary magnetic field driving. J Space Weather Space Clim. 10: 51.

Guettler N, Knee P, Ye Q, Tiedje O. 2020. Initial droplet conditions in numerical spray painting by electrostatic rotary bell sprazers. J Coatings Technol Res. 17: 1091-1104.

Guevara-Carrion G, Fingerhut R, Vrabec J. 2020. Fick diffusion coefficient matrix of a quaternary liquid mixture by molecular dynamics. J Phys Chem B. 124(22): 4527-4535.

Guo Z, Kloker MJ. 2020. Effects of low-frequency noise in crossflow transition control. J Am Inst Aeronaut Astronaut. 58(3).

Hajian CSS, Haringa C, Noorman H, Takors R. 2020. Predicting by-product gradients of baker's yeast production at industrial scale: a practical simulation approach. Processes 8: 1554.

Hanau K, Schwan S, Schäfer MR, et al. 2020. Towards understanding the reactivity and optical properties of organosilicon sulfide clusters. Angew Chem Int Ed. 10.1002/anie.202011370.

He Q, Li H, Li R, et al. 2020. Constraining the inner density slope of massive galaxy clusters. Mon Not R Astron Soc. 496(4): 4717-4733.

Heilmann N, Wolf M, Kozlowska M, et al. 2020. Sampling of the conformational landscape of small proteins with Monte Carlo methods. Sci Rep-UK. 10: 18211. 

Herff S, Pausch K, Nawroth H, et al. 2020. Impact of burner plenum acoustics on the sound emission of a turbulent lean premixed open flame. Int J Spray Combust. 12(1): 1-20.

Hitz T, Jöns S, Heinen M, et al. 2020. Comparison of macro- and microscopic solutions of the Riemann problem II. Two-phase shock tube. J Comput Phys. ePub Nov 27.

Hitz T, Keim J, Munz CD, Rohde C. 2020. A parabolic relaxation model for the Navier-Stokes-Korteweg equations. J Comput Phys. 421: 109714.

Holtgrewe K, Mahatha SK, Sheverdyaeva PM, et al. 2020. Topologization of β-antimonene on Bi2Se3 via proximity effects. Sci Rep-UK. 10: 14619.

Homes S, Heinen M, Vrabec J, Fischer J. 2020. Evaporation driven by conductive heat transport. Mol Phys. e1836410.

Huang X, Albers M, Meysonnat, et al. 2020. Analysis of the effect of freestream turbulence on dynamic stall of wind turbine blades. Int J Heat Fluid Flow. 85: 108668.

Kashi A. 2020. Wind collision and accretion simulations of the massive binary system HD 166734. Mon Not R Astron Soc. 492(4): 5261-5270.

Kijanski N, Krach D, Steeb H. 2020. An SPH approach for non-spherical particles immersed in Newtonian fluids. Materials. 13(10): 2324.

Kim Y, Madsen HA, Aparicio-Sanchez M, et al. 2020. Assessment of blade element momentum codes under varying turbulence levels by comparing with blade resolved computational fluid dynamics. Renew Energ. 160: 788-802.

Klein BP, Harman SE, Ruppenthal L, et al. 2020. Enhanced bonding of pentagon–heptagon defects in graphene to metal surfaces: insights from the adsoprtion of azulene and naphthalene to Pt(111). Chem Mater. 32(3): 1041-1053.

Kohns M, Marx J, Langenbach K. 2020. Relative permittivity of Stockmayer-type model fluids from MD simulations and COFFEE. J Chem Eng Data. 65(12): 5891-5896.

Krenz M, Gerstmann U, Schmidt WG. 2020. Photochemical ring opening of oxirane modeled by constrained density functional theory. ACS Omega 5(37): 24057-24063.

Kretschmer S, Lehnert T, Kaiser U, Krasheninnikov AV. 2020. Formation of defects in two-dimensional MoS2 in the transmission electron microscope at electron energies below the knock-on threshold: the role of electronic excitations. Nano Lett. 20(4): 2865-2870.

Kulkarni A, Garcia EJ, Damone A, et al. 2020. A force field for poly(oxymethylene) dimethyl ethers (OMEn). J Chem Theory Comput. 16(4): 2517-2528. 

Kuschel M, Takors R. 2020. Simulated oxygen and glucose gradients as a prerequisite for predicting industrial scale performance a priori. Biotech Bioeng. 117(9): 2760-2770.

Lechte C, Conway GD, Görler T, Happel T, and the ASDEX Upgrade team. 2020. Fullwave Doppler reflectometry simulations for density turbulence spectra in ASDEX Upgrade using GENE and IPF-FD3D. Plasma Sci Technol. 22: 064006. 

Letzgus J, Heßler M, Krämer E. 2020. Simulation of dynamic stall on an elastic rotor in high-speed turn flight. J Am Helicopter Soc. 65(2): 1-12.

Lintermann A, Schröder W. 2020. Lattice-Boltzmann simulations for complex geometries on high-performance computers. CEAS Aeronautical J. 11: 745-766.

Lode AUJ, Lévêque C, Madsen LB, et al. 2020. Colloquium: multiconfigurational time-dependent Hartree approaches for indistinguishable particles. Rev Mod Phys. 92: 011001

Mori P, Schwitalla T, Ware M, et al. 2020. Downscaling of seasonal ensemble forecasts to the convection-permitting scale over the Horn of Africa using the WRF model. Int J Climatology. Epub Aug 22.

Lamoth M, Jones T, Plodinec M, et al. 2020. Nanocatalysts unravel the selective state of Ag. Chem Cat Chem. 12: 1-13.

Lesnicki D, Zhang Z, Bonn M, et al. 2020. Oberflächenladungen an der CaF2-Wasser-Grenzfläche erlauben eine sehr schnelle intermolekulare Übertragung von Schwingungsenergie. Angew Chem Int Ed. 59: 13116-13121.

Letzgus P, El Bahlouli A, Leukauf D, et al. 2020. Microscale CFD simulations of a wind energy test site in the Swabian Alps with mesoscale based inflow data. J Phys Conf Ser. 1618: 062021.

Lipkowicz JT, Nativel D, Cooper S, et al. 2020. Numerical investigation of remote ignition in shock tubes. Flow Turbul Combust. ePub Oct. 3.

Loureiro DD, Reutzsch J, Kronenburg, et al. 2020. Primary breakup regimes for cryogenic flash atomization. Int J Multiphase Flow. 132: 103405.

Mausbach P, Fingerhut R, Vrabec J. 2020. Structure and dynamics of the Lennard-Jones fcc-solid focusing on melting precursors. J Chem Phys. 153: 104506.

Moghadam SMA, Loosen S, Meinke M, Schröder W. 2020. Reduced-order analysis of the acoustic near field of a ducted axial fan. Int J Heat Fluid Flow. 85: 108657.

Mohapatra CK, Schmidt DP, Sforozo BA, et al. 2020. Collaborative investigation of the internal flow and near-nozzle flow of an eight-hole gasoline injector (Engine Combustion Network Spray G). Int J Engine Res. ePub Jun 10.

Mustafa G, Nandekar PP, Mukherjee G, et al. 2020. The effect of force-field parameters on cytochrome P450-membrane interactions: structure and dynamics. Sci Rep-UK. 10: 7284.

Nathanail A. 2020. A toy model for the electromagnetic output of neutron star merger prompt collapse to a black hole: magnetised neutron star collisions. Astrophys J. 892(1): 35.

Nathanail A, Fromm CM, Porth O, et al. 2020. Plasmoid formation in global GRMHD simulations and AGN flares. Mon Not R Astron Soc. 495(2): 1549-1565.

Nathanail A, Gill R, Porth O, et al. 2020. On the opening angle of magnetised jets from neutron-star mergers: the case of GRB170817A. Mon Not R Astron Soc. 495(4): 3780-3787.

Navickas M, Giriunas L, Kalendra V, et al. 2020. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped (NH4)(Zn(HCOO)3) hybrid formate framework. Phys Chem Chem Phys. 22: 8513-8521.

Oman KA, Bahe YM, Healy J, et al. 2020. A homogeneous measurement of the delay between the onsets of gas stripping and star formation quenching in satellite galaxies of groups and clusters. Mon Not R Astron Soc. ePub Dec 14.

Pausch K, Herff S, Schröder W. 2020. Noise sources of an unconfined and a confined swirl burner. J Sound Vibr. 475: 115293.

Pindzola MS, Colgan J, Ciappina MF. 2020. Neutron ionization of helium near the neutron-alpha particle collision resonance. J Phys B: At Mol Opt Phys. 53(29): 205201.

Pindzola MS, Colgan JP. 2020. Electron-impact double ionization of He (1s2s 3S). J Phys B: At Mol Phys. ePub Dec 23.

Pinzon J, Siebenborn M, Vogel A. 2020. Parallel 3d shape optimization for cellular composites on large distributed-memory clusters. J Adv Simul Sci Eng. 7(1): 117-135.

Ren W, Reutzsch J, Weigand B. 2020. Direct numerical simulation of water droplets in turbulent flow. Fluids 5(3): 158.

Repetto P. 2020. Tensorial solution of the Poisson equation and the dark matter amount and distribution of UGC 8490 and UGC 9753. Mon Not R Astron Soc. 499(3): 3381-3398.

Reutzsch J, Kieffer-Roth C, Weigand B. 2020. A consistent method for direct numerical simulation of droplet evaporation. J Comput Phys. 413: 109455.

Schäfer F, Bastarrachea-Magnani MA, Lode AUJ, et al. 2020. Spectral structure and many-body dynamics of ultracold bosons in a double-well. Entropy-Switz. 22(4): 382.

Shang Z, Hashemi A, Berencén Y, et al. 2020. Local vibrational modes of Si vacancy spin qubits in SiC. Phys Rev B. 101: 144109.

Scheufele K, Subramanian S, Mang A, et al. 2019. Image-driven biophysical tumor growth model calibration. SIAM J Sci Comput. 42(3): B549-B580.

Schnücke G, Krais N, Bolemann T, Gassner GJ. 2020. Entropy stable discontinuous Galerkin schemes on moving meshes for hyperbolic conservation laws. J Sci Comput. 82: 69.

Schröder M. 2020. Transforming high-dimensional potential energy surfaces into a canonical polyadic decomposition using Monte Carlo methods. J Chem Phys. 152: 024108.

Schwitalla T, Warrach-Sagi K, Wulfmeyer V, Resch M. 2019. Near global scale high-resolution seasonal simulations with WRF-NOAHMP v.3.8.1. Geosci Model Dev. 13: 1959-1974.

Sebastian R, Lürkens T, Schreyer AM. 2020. Flow field around a spanwise-inclined jet in supersonic crossflow. Aerosp Sci Technol. 106: 106209.

Shen X, Vogelsberger M, Nelson D, et al. 2020. High-redshift JWST predictions from IllustrisTNG: II. Galaxy line and continuum spectral indices and dust attenuation curves. Mon Not R Astron Soc. 495(4): 4747-4768.

Stephan S, Hasse H. 2020. Interfacial properties of binary mixtures of simple fluids and their relation to the phase diagram. Phys Chem Chem Phys. 22: 12544-12564.

Théveniaut H, Lan Z, Meyer G, Alet F. 2020. Transition to a many-body localized regime in a two-dimensional disordered quantum dimer model. Phys Rev Res 2: 033154.

Thiele L, Villaescusa-Navarro F, Spergel DN, et al. 2020. Teaching neural networks to generate Fast Sunyaev-Zel'dovich Maps. Astrophys J. 902: 129.

Thundathil R, Schwitalla T, Berhrendt A, et al. 2020. Assimilation of Lidar water vapour mixing ratio and temperature profiles into a convection-permitting model. J Metereol Soc Japan. 98(5): 959-986.

Übler H, Genel S, Sternberg A, et al. 2021. The kinematics and dark matter fractions of TNG50 galaxies at z=2 from an observational perspective. Mon Not R Astron Soc. 500(4): 4597-4619. (ePub Nov 10, 2020).

von der Grün M, Zamre P, Chen Y, et al. 2020. Numerical study and LiDAR based validation of the wind field in urban sites. J Phys Conf Ser. 1618: 042009.

Wei Y, Ghorbani-Asi M, Krasheninnikov A. 2020. Tailoring the electronic and magnetic properties of hematene by surface passivation: insights from first-principles calculations. J Phys Chem C. 124(41): 22784-22792.

Weih LR, Olivares H, Rezzolla L. 2020. Two-moment scheme for general-relativistic radiation hydrodynamics: a systematic description and new applications. Mon Not R Astron Soc. 495(2): 2285-2304.

Weih LR, Gabbana A, Dimeoni D, et al. 2020. Beyond moments: relativistic Lattice-Boltzmann methods for radiative transport in computational astrophysics. Mon Not R Astron Soc. 498(3): 3374-3394.

Wenz F, Boorsma K, Lutz T, Krämer E. 2020. Cross-correlation-based approach to align turbulent inflow between CFD and lower-fidelity-codes in wind turbine simulations. J Phys Conf Ser. 1618: 062005.

Wenzel C, Gibis T, Kloker M, Rist U. 2020. Reynolds analogy factor in self-similar compressible turbulent boundary layers with pressure gradients. J Fluid Mech. ePub Dec 2.

Wittig H, Gèrardin A, Cé M, et al. 2020. Lattice calculation of the hadronic leading order contribution to the muon g-2. EPJ Web Conf. 234: 01016.

Wragg J, Ballance C, van der Hart H. 2020. Breit–Pauli R-matrix approach for the time-dependent investigation of ultrafast processes. Comput Phys Commun. 254: 107274.

Wu Z, Bangga G, Lutz T, et al. 2020. Insights into airfoil response to sinusoidal gusty inflow by oscillating vanes. Phys Fluids. 32: 125107.

Wu Z, Wang Q, Bangga G, et al. 2020. Responses of vertical axis wind turbines to gusty winds. P I Mech Eng A-J Pow. ePub March 12.

Zamre P, Dessoky A, von der Grün M, et al. 2020. Numerical study of the impact of urban terrain on the loads and performance of a small vertical axis wind turbine. J Phys Conf Ser. 1618: 042005.

Zeman J, Kondrat S, Holm C. 2020. Bulk ionic screening lengths from extremely large-scale molecular dynamics simulations. Chem Commun. 56: 15635-15638.

Zirwes T, Zhang F, Habisreuther P, et al. 2020. Identification of flame regimes in partially premixed combustion from a quasi-DNS dataset. Flow Turbul Combust. ePub Oct 29.