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The hydrogen-bond switching dynamics in liquid water are very fast, with a hydrogen-bond life time of around 0.78 picoseconds, determined using AIMD simulation at the CCD/aug-cc-pVDZ level.
20 Νοε 2003 · Computer simulations using density functional theory based ab initio path integral molecular dynamics have been carried out to investigate hydrogen bonding in water under ambient conditions.
The hydrogen-bond switching dynamics in liquid water are very fast, with a hydrogen-bond life time of around 0.78 picoseconds, determined using AIMD simulation at the CCD/aug-cc-pVDZ level.
15 Σεπ 2020 · In the present work, we introduce two new metrics i.e. hydrogen-bond strength and charge-transfer between the donor/acceptor water molecules as a measure of hydrogen-bond rearrangement dynamics.
24 Οκτ 2024 · Investigating basic and acidic solutions we measured that OH − donated 8 ± 1% more negative charge to the H-bond network of water and H 3 O + accepted 4 ± 1% less negative charge from the H-bond network of water. AIMD simulations of charge transfer around OH − /H + in bulk water showed that the magnitude and difference is caused by the ...
9 Απρ 2018 · The local distribution and orientation of water reveal that the hydrogen-bonding affinity of the hydrophilic functional groups of polymers inhibits water diffusion inside the membrane. The affinity helps to produce percolated water channels across the membrane.
24 Απρ 2020 · Here, we investigate the dynamic energy flow in the hydrogen bond network of liquid water by a pump-probe experiment. We resonantly excite intermolecular degrees of freedom with ultrashort single-cycle terahertz pulses and monitor its Raman response.
