André Bardow

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Energy planning recently received more attention in Switzerland through the new strategy phasing out nuclear energy by 2034. Often however the energy planning is only done from the electrical side. This work takes a different angel and helps communities and energy utilities planning tomorrows energy system from a heat based perspective. After the data(More)
The lattice Boltzmann method is a highly promising approach to the simulation of complex flows. Here, we realize recently proposed multispeed lattice Boltzmann models [S. Chikatamarla, Phys. Rev. Lett. 97 190601 (2006)] by exploiting the flexibility offered by off-lattice Boltzmann methods. The approach is based on the general characteristic-based algorithm(More)
We show how density and energy fluctuations of small nonperiodic systems embedded in a reservoir can be used to determine macroscopic thermodynamic properties like the enthalpy density and the thermodynamic correction factor. For mixtures, the same formalism leads to a very convenient method to obtain so-called total correlation function integrals, also(More)
Ionic liquids (ILs) are promising solvents for applications ranging from CO2 capture to the pretreatment of biomass. However, slow diffusion often restricts their applicability. A thorough understanding of diffusion in ILs is therefore highly desirable. Previous research largely focused on self-diffusion in ILs. For practical applications, mutual diffusion(More)
A methodology for computing Fick diffusivities directly from equilibrium molecular dynamics (MD) simulations is presented and validated for acetone-methanol and acetone-tetrachloromethane liquid mixtures. Fick diffusivities are obtained from Maxwell-Stefan (MS) diffusivities and the so-called thermodynamic factor. MS diffusivities describe the friction(More)
Capture and utilization of CO2 as alternative carbon feedstock for fuels, chemicals, and materials aims at reducing greenhouse gas emissions and fossil resource use. For capture of CO2, a large variety of CO2 sources exists. Since they emit much more CO2 than the expected demand for CO2 utilization, the environmentally most favorable CO2 sources should be(More)
Computer-aided molecular design allows generating novel fluids fulfilling a set of target properties. An integrated design of fluid and process directly employs a process-based objective function. In this work, we solve the integrated process and fluid design problem using the continuous-molecular targeting computer-aided molecular design (CoMT–CAMD)(More)