Pore topology and surface design for energy storage applications

PN 3-8 (II)

Project description

Thermal energy storage based on the adsorption of a working fluid inside a microporous material offers the possibility to achieve high energy storage capacities. The optimization of the porous material is a high-dimensional problem that needs to consider not only the material properties and the working fluid, but also the thermodynamic process used for (dis)charging the fluid, resulting in a mixed integer non-linear optimization problem. We use classical molecular simulations for predicting adsorption properties of a working fluid with a microporous material e.g., covalent or metal organic frameworks (COFs or MOFs). Classical density functional theory is applied as a surrogate model to allow for a full process optimization. The optimization of the energy storage process and of the microporous material is performed using the surrogate model with iterative refinement from molecular simulations. Based on a target function defined for the energy storage process, the proposed method comprises two steps. First, an optimal (hypothetical) potential energy surface is obtained, which represents the porous material. Second, a real material is selected that best resembles the optimal (hypothetical) potential energy surface.

Project information

Project title Pore topology and surface design for energy storage applications
Project leaders Niels Hansen, Joachim Groß
Project staff Tiong Wei Teh, doctoral researcher
Project partners Johannes Kästner
Blazej Grabowski
Alexander Schlaich
Project duration January 2023 - December 2025
Project number PN 3-8 (II)
  • Preceding project 3-8
    Optimization of transferable force fields based on reduced order and surrogate models

Publications PN 3-8 and PN 3-8 (II)

  1. 2025

    1. M. B. M. Spera, S. Darouich, J. Pleiss, and N. Hansen, “Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations,” Fluid Phase Equilibria, vol. 592, p. 114324, 2025, doi: https://doi.org/10.1016/j.fluid.2024.114324.

  2. 2024

    1. M. Fleck, S. Darouich, N. Hansen, and J. Gross, “Transferable Anisotropic Mie Potential Force Field for Alkanediols,” The Journal of Physical Chemistry B, vol. 128, no. 19, Art. no. 19, May 2024, doi: 10.1021/acs.jpcb.4c00962.
    2. M. Pechlaner, W. F. van Gunsteren, L. J. Smith, B. Stankiewicz, L. N. Wirz, and N. Hansen, “Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach,” Journal of Chemical Information and Modeling, vol. 64, no. 12, Art. no. 12, Jun. 2024, doi: 10.1021/acs.jcim.4c00416.
    3. A. Schneider, T. B. Lystbæk, D. Markthaler, N. Hansen, and B. Hauer, “Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis,” Nature Communications, vol. 15, no. 1, Art. no. 1, Jun. 2024, doi: 10.1038/s41467-024-48993-9.
    4. M. Fleck, S. Darouich, N. Hansen, and J. Gross, “TAMie Force Field for Alkanethiols: Multifidelity Gaussian Processes for Dealing with Scarce Experimental Data,” The Journal of Physical Chemistry B, vol. 128, no. 39, Art. no. 39, Sep. 2024, doi: 10.1021/acs.jpcb.4c04456.
    5. B. Bursik, R. Stierle, A. Schlaich, P. Rehner, and J. Gross, “Viscosities of inhomogeneous systems from generalized entropy scaling,” Physics of Fluids, vol. 36, no. 4, Art. no. 4, Apr. 2024, doi: 10.1063/5.0189902.
    6. M. Pechlaner, W. F. van Gunsteren, L. J. Smith, and N. Hansen, “Molecular structure refinement based on residual dipolar couplings using magnetic-field rotational sampling,” The Journal of Chemical Physics, vol. 161, no. 4, Art. no. 4, Jul. 2024, doi: 10.1063/5.0203153.
    7. M. Fleck, W. A. Kopp, N. Viswanathan, N. Hansen, J. Gross, and K. Leonhard, “Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor Corrections,” Journal of Chemical Theory and Computation, vol. 20, no. 17, Art. no. 17, Aug. 2024, doi: 10.1021/acs.jctc.4c00475.
    8. M. Fleck, J. Gross, and N. Hansen, “Multifidelity Gaussian Processes for Predicting Shear Viscosity over Wide Ranges of Liquid State Points Based on Molecular Dynamics Simulations,” Industrial & Engineering Chemistry Research, vol. 63, no. 8, Art. no. 8, 2024, doi: 10.1021/acs.iecr.3c03931.
    9. R. Stierle, G. Bauer, N. Thiele, B. Bursik, P. Rehner, and J. Gross, “Classical density functional theory in three dimensions with GPU-accelerated automatic differentiation: Computational performance analysis using the example of adsorption in covalent-organic frameworks,” Chemical Engineering Science, vol. 298, p. 120380, Oct. 2024, doi: 10.1016/j.ces.2024.120380.
    10. L. Grunenberg et al., “Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment,” ACS Nano, vol. 18, no. 25, Art. no. 25, Jun. 2024, doi: 10.1021/acsnano.3c12167.
    11. F. Mayer et al., “Computer-aided molecular refrigerant design for adsorption chillers based on classical density functional theory and PC-SAFT,” Computers & Chemical Engineering, vol. 184, p. 108629, May 2024, doi: 10.1016/j.compchemeng.2024.108629.

  3. 2023

    1. A. Reimer, T. van Westen, and J. Groß, “Physically based equation of state for Mie ν-6 fluids,” The journal of chemical physics, vol. 158, no. 16, Art. no. 16, 2023, doi: 10.1063/5.0141856.
    2. T. Braun, R. Stierle, M. Fischer, and J. Gross, “Investigating Learning and Improving Teaching in Engineering Thermodynamics Guided by Constructive Alignment and Competency Modeling: Part II. Assessment and Exam Design,” Chemical Engineering Education, vol. 57, no. 3, Art. no. 3, 2023, doi: 10.18260/2-1-370.660-133030.
    3. L. Neumaier, D. Roskosch, J. Schilling, G. Bauer, J. Gross, and A. Bardow, “Refrigerant Selection for Heat Pumps: The Compressor Makes the Difference,” Energy Technology, Feb. 2023, doi: 10.1002/ente.202201403.
    4. P. Rehner, A. Bardow, and J. Gross, “Modeling Mixtures with PCP-SAFT: Insights from Large-Scale Parametrization and Group-Contribution Method for Binary Interaction Parameters,” International Journal of Thermophysics, vol. 44, no. 12, Art. no. 12, 2023.
    5. I. Nitzke, R. Stierle, S. Stephan, M. Pfitzner, J. Gross, and J. Vrabec, “Phase equilibria and interface properties of hydrocarbon propellant-oxygen mixtures in the transcritical regime,” Physics of Fluids, vol. 35, no. 3, Art. no. 3, 2023, doi: 10.1063/5.0138973.
    6. M. Hammer, G. Bauer, R. Stierle, J. Groß, and Ø. Wilhelmsen, “Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures,” The Journal of Chemical Physics, vol. 158, no. 10, Art. no. 10, 2023, doi: 10.1063/5.0137226.
    7. R. Stierle, M. Fischer, T. Braun, and J. Gross, “Investigating Learning and Improving Teaching in Engineering Thermodynamics Guided by Constructive Alignment and Competency Modeling: Part I. Improving Our Learning Environment - How We Support Student Learning,” Chemical Engineering Education, vol. 57, no. 2, Art. no. 2, 2023, doi: 10.18260/2-1-370.660-126287.
    8. C. Steinhausen et al., “Characterisation of the transient mixing behaviour of evaporating near-critical droplets,” Frontiers in Physics, vol. 11, 2023, doi: 10.3389/fphy.2023.1192416.

  4. 2022

    1. M. Pechlaner, W. F. van Gunsteren, N. Hansen, and L. J. Smith, “Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme,” European Biophysics Journal, vol. 51, no. 3, Art. no. 3, Apr. 2022, doi: 10.1007/s00249-022-01593-1.
    2. W. F. van Gunsteren, M. Pechlaner, L. J. Smith, B. Stankiewicz, and N. Hansen, “A Method to Derive Structural Information on Molecules from Residual Dipolar Coupling NMR Data,” The Journal of Physical Chemistry B, vol. 126, no. 21, Art. no. 21, May 2022, doi: 10.1021/acs.jpcb.2c02410.
    3. J. Eller, T. Sauerborn, B. Becker, I. Buntic, J. Gross, and R. Helmig, “Modeling Subsurface Hydrogen Storage With Transport Properties From Entropy Scaling Using the PC‐SAFT Equation of State,” Water Resources Research, vol. 58, no. 4, Art. no. 4, 2022, doi: 10.1029/2021wr030885.
    4. N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, and N. Hansen, “Predicting and Rationalizing the Soret Coefficient of Binary Lennard-Jones Mixtures in the Liquid State,” Advanced Theory and Simulations, vol. 5, no. 11, Art. no. 11, Jul. 2022, doi: 10.1002/adts.202200311.
    5. L. Neumaier, J. Schilling, A. Bardow, and J. Gross, “Dielectric constant of mixed solvents based on perturbation theory,” Fluid Phase Equilibria, vol. 555, p. 113346, Apr. 2022, doi: 10.1016/j.fluid.2021.113346.
    6. T. van Westen, M. Hammer, B. Hafskjold, A. Aasen, J. Gross, and Ø. Wilhelmsen, “Perturbation theories for fluids with short-ranged attractive forces: A case study of the Lennard-Jones spline fluid,” The Journal of Chemical Physics, vol. 156, no. 10, Art. no. 10, Mar. 2022, doi: 10.1063/5.0082690.
    7. D. Markthaler, H. Kraus, and N. Hansen, “Binding free energies for the SAMPL8 CB8 ‘Drugs of Abuse’ challenge from umbrella sampling combined with Hamiltonian replica exchange,” Journal of Computer-Aided Molecular Design, vol. 36, pp. 1–9, 2022, doi: 10.1007/s10822-021-00439-w.
    8. D. Markthaler, M. Fleck, B. Stankiewicz, and N. Hansen, “Exploring the Effect of Enhanced Sampling on Protein Stability Prediction,” Journal of Chemical Theory and Computation, vol. 18, no. 4, Art. no. 4, Mar. 2022, doi: 10.1021/acs.jctc.1c01012.
    9. P. Rehner, T. van Westen, and J. Gross, “Equation of state and Helmholtz energy functional for fused heterosegmented hard chains,” Physical Review E, Mar. 2022, doi: 10.1103/PhysRevE.105.034110.
    10. C. Kessler et al., “Influence of layer slipping on adsorption of light gases in covalent organic frameworks: A combined experimental and computational study,” Microporous and Mesoporous Materials, vol. 336, p. 111796, May 2022, doi: 10.1016/j.micromeso.2022.111796.

  5. 2021

    1. J. Schilling, M. Hopp, J. Gross, and A. Bardow, “Tailor-made solvents by integrated design of molecules and CO2 absorption processes,” Computer Aided Chemical Engineering, vol. 50, pp. 197–202, 2021.
    2. L. J. Smith, W. F. van Gunsteren, B. Stankiewicz, and N. Hansen, “On the use of 3J-coupling NMR data to derive structural information on proteins,” Journal of Biomolecular NMR, vol. 75, no. 1, Art. no. 1, Jan. 2021, doi: 10.1007/s10858-020-00355-5.
    3. J. Schilling, M. Entrup, M. Hopp, J. Gross, and A. Bardow, “Towards optimal mixtures of working fluids:Integrated design of processes and mixtures for Organic Rankine Cycles,” Renewable and Sustainable Energy Reviews, vol. 135, 2021.
    4. J. Eller and J. Gross, “Free-Energy-Averaged Potentials for Adsorption in Heterogeneous Slit Pores Using PC-SAFT Classical Density Functional Theory,” Langmuir, vol. 37, no. 12, Art. no. 12, Mar. 2021, doi: 10.1021/acs.langmuir.0c03287.
    5. R. Stierle and J. Gross, “Hydrodynamic density functional theory for mixtures from a variational principle and its application to droplet coalescence,” The Journal of Chemical Physics, Oct. 2021, doi: 10.1063/5.0060088.
    6. D. Markthaler and N. Hansen, “Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B,” Data in Brief, vol. 39, p. 107618, Dec. 2021, doi: 10.1016/j.dib.2021.107618.
    7. T. van Westen and J. Gross, “Accurate first-order perturbation theory for fluids: uf-theory,” The Journal of Chemical Physics, Jan. 2021, doi: 10.1063/5.0031545.
    8. T. van Westen and J. Gross, “Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: uv-theory,” The Journal of Chemical Physics, Dec. 2021, doi: 10.1063/5.0073572.
    9. C. Keßler, J. Eller, J. Groß, and N. Hansen, “Adsorption of light gases in covalent organic frameworks : comparison of classical density functional theory and grand canonical Monte Carlo simulations,” Microporous and mesoporous materials, vol. 324, no. September, Art. no. September, 2021, doi: 10.1016/j.micromeso.2021.111263.
    10. P. Rehner, B. Bursik, and J. Gross, “Surfactant Modeling Using Classical Density Functional Theory and a Group Contribution PC-SAFT Approach,” Industrial & Engineering Chemistry Research, vol. 60, no. 19, Art. no. 19, Apr. 2021, doi: 10.1021/acs.iecr.1c00169.
    11. J. Eller, T. Matzerath, T. van Westen, and J. Gross, “Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state,” The Journal of Chemical Physics, Jun. 2021, doi: 10.1063/5.0051201.
    12. L. J. Smith, W. F. Gunsteren, and N. Hansen, “On the Use of Side-Chain NMR Relaxation Data to Derive Structural and Dynamical Information on Proteins: A Case Study Using Hen Lysozyme,” ChemBioChem, vol. 22, no. 6, Art. no. 6, Dec. 2021, doi: 10.1002/cbic.202000674.

  6. 2020

    1. G. Lamanna et al., “Laboratory Experiments of High-Pressure Fluid Drops,” in High-Pressure Flows for Propulsion Applications, in High-Pressure Flows for Propulsion Applications. , American Institute of Aeronautics and Astronautics, Inc., 2020, pp. 49--109. doi: 10.2514/5.9781624105814.0049.0110.
    2. N. Hansen et al., “A Suite of Advanced Tutorials for the GROMOS Biomolecular Simulation Software Article v1.0,” Living Journal of Computational Molecular Science, vol. 2, no. 1, Art. no. 1, 2020, doi: 10.33011/livecoms.2.1.18552.
    3. M. Fischer, G. Bauer, and J. Gross, “Force Fields with Fixed Bond Lengths and with Flexible Bond Lengths: Comparing Static and Dynamic Fluid Properties,” Journal of Chemical & Engineering Data, vol. 65, no. 4, Art. no. 4, Feb. 2020, doi: 10.1021/acs.jced.9b01031.
    4. R. Stierle, C. Waibel, J. Gross, C. Steinhausen, B. Weigand, and G. Lamanna, “On the Selection of Boundary Conditions for Droplet Evaporation and Condensation at high Pressure and Temperature Conditions from interfacial Transport Resistivities,” International Journal of Heat and Mass Transfer, vol. 151, p. 119450, Apr. 2020, doi: 10.1016/j.ijheatmasstransfer.2020.119450.
    5. R. Stierle and J. Gross, “A fast inverse Hankel Transform of first Order for computing vector-valued weight Functions appearing in Fundamental Measure Theory in cylindrical Coordinates,” Fluid Phase Equilibria, vol. 511, p. 112500, May 2020, doi: 10.1016/j.fluid.2020.112500.
    6. J. Gebhardt, M. Kiesel, S. Riniker, and N. Hansen, “Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients,” Journal of Chemical Information and Modeling, vol. 60, no. 11, Art. no. 11, Aug. 2020, doi: 10.1021/acs.jcim.0c00479.
    7. M. Theiss and J. Gross, “Nonprimitive Model Electrolyte Solutions: Comprehensive Data from Monte Carlo Simulations,” Journal of Chemical & Engineering Data, vol. 65, no. 2, Art. no. 2, Jan. 2020, doi: 10.1021/acs.jced.9b00855.
    8. M. Fischer, G. Bauer, and J. Gross, “Transferable Anisotropic United-Atom Mie (TAMie) Force Field: Transport Properties from Equilibrium Molecular Dynamic Simulations,” Industrial & Engineering Chemistry Research, vol. 59, no. 18, Art. no. 18, 2020.

Data and software publications PN 3-8 and PN 3-8 (II)

  1. C. Keßler et al., “Supplementary material for ‘Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study,’” 2022. doi: 10.18419/darus-2308.
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