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OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order-n Algorithm in LAMMPS
(2019)Journal of Chemical Information and ModelingWe present a new plugin for LAMMPS for on-the-fly computation of transport properties (OCTP) in equilibrium molecular dynamics. OCTP computes the self- and Maxwell–Stefan diffusivities, bulk and shear viscosities, and thermal conductivities of pure fluids and mixtures in a single simulation. OCTP is the first implementation in LAMMPS that uses the Einstein relations combined with the order-n algorithm for the efficient sampling of dynamic ...Journal Article -
Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics
(2018)Journal of Chemical Theory and ComputationMolecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard–Jones systems. A strong dependency of computed diffusivities on the system size was observed. Computed diffusivities were found to increase with the number of molecules. We propose a correction for the extrapolation of Maxwell–Stefan diffusion ...Journal Article -
Nitrogen-Based Fuels: A Power-to-Fuel-to-Power Analysis
(2016)Angewandte ChemieWhat are the fuels of the future? Seven representative carbon‐ and nitrogen‐based fuels are evaluated on an energy basis in a power‐to‐fuel‐to‐power analysis as possible future chemical hydrogen‐storage media. It is intriguing to consider that a nitrogen economy, where hydrogen obtained from water splitting is chemically stored on abundant nitrogen in the form of a nontoxic and safe nitrogen‐based alternative fuel, is energetically feasible.Journal Article