2D water-alcohol mixtures stay fully miscible with micro-segregation that grows with alcohol chain length, driven by water self-aggregation but limited by rim contacts, due to reorganization of fluctuations under charge ordering.
Journal of Chemical Theory and Computation4(3), 435–447 (2008)
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Ionic liquid in 2D angstrom channels shows non-monotonic conductivity peaking at 26.7 S/m (30x bulk) at 1.02 nm height from ion rearrangements, boosted to 145 S/m with co-solvents like ACN.
A novel workload replay method validates MPI malleability on Marenostrum 5, showing 27% reduction in malleable job time without delaying baseline workload.
Integrates DMR middleware into GROMACS for dynamic MPI process adaptation in molecular dynamics simulations and evaluates node-hour savings on MareNostrum 5 for bursty workloads.
GPU offload on the tested system yields 4-12x throughput and up to 15x energy-efficiency gains over CPU-only execution for gromacs, lammps, OpenGadget3, AthenaK and dealii-X, with gains sensitive to problem granularity.
QM/MM simulations find that Glu-to-Asp mutation raises the catalytic barrier in CviUPO while Cys-to-His lowers it but may shift the enzyme toward peroxidase behavior.
citing papers explorer
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Aqueous-alcohol mixtures in dimension two: miscibility and micro-segregation
2D water-alcohol mixtures stay fully miscible with micro-segregation that grows with alcohol chain length, driven by water self-aggregation but limited by rim contacts, due to reorganization of fluctuations under charge ordering.
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Enhanced Ionic Conductivity of confined Ionic-Liquid in Angstrom-scale 2D channels
Ionic liquid in 2D angstrom channels shows non-monotonic conductivity peaking at 26.7 S/m (30x bulk) at 1.02 nm height from ion rearrangements, boosted to 145 S/m with co-solvents like ACN.
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MPI Malleability Validation under Replayed Real-World HPC Conditions
A novel workload replay method validates MPI malleability on Marenostrum 5, showing 27% reduction in malleable job time without delaying baseline workload.
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Malleable Molecular Dynamics Simulations with GROMACS and DMR
Integrates DMR middleware into GROMACS for dynamic MPI process adaptation in molecular dynamics simulations and evaluates node-hour savings on MareNostrum 5 for bursty workloads.
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Node-Level Performance and Energy Characterization of Flagship Science Applications on SuperMUC-NG Phase 2
GPU offload on the tested system yields 4-12x throughput and up to 15x energy-efficiency gains over CPU-only execution for gromacs, lammps, OpenGadget3, AthenaK and dealii-X, with gains sensitive to problem granularity.
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Computationally guided modifications of CviUPO to improve catalytic activity
QM/MM simulations find that Glu-to-Asp mutation raises the catalytic barrier in CviUPO while Cys-to-His lowers it but may shift the enzyme toward peroxidase behavior.