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A new method for reactive constant pH simulations
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DOI：10.1063/5.0166840.png)
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摘要
En 中文
We present a simulation method that allows us to calculate the titration curves for systems undergoing protonation/deprotonation reactions-such as charged colloidal suspensions with acidic/basic surface groups, polyelectrolytes, polyampholytes, and proteins. The new approach allows us to simultaneously obtain titration curves both for systems in contact with salt and acid reservoir (semi-grand canonical ensemble) and for isolated suspensions (canonical ensemble). To treat the electrostatic interactions, we present a new method based on Ewald summation-which accounts for the existence of both Bethe and Donnan potentials within the simulation cell. We show that the Donnan potential dramatically affects the pH of a suspension. Counterintuitively, we find that in suspensions with a large volume fraction of nanoparticles and low ionic strength, the number of deprotonated groups can be 100% larger in an isolated system, compared to a system connected to a reservoir by a semi-permeable membrane-both systems being at exactly the same pH.
Keyword:
CHARGE REGULATION
MONTE-CARLO
COMPUTER-SIMULATION
ELECTROSTATICS
SEDIMENTATION
ELECTROLYTES
EQUILIBRIA
ADSORPTION
MECHANISM
GRAVITY
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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