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Under weak acid condition, neutral SCP served as an π electron donor to bond with hydrochar by π-π electron donator-acceptor interaction. This work could guide the functional groups modification strategy of hydrochar to make better use of it in water purification field.The era of advanced computer simulations in materials science enables a great potential to design in silico computational experiments for (nano-)material performance. The adsorption efficiency of nanoparticles in various environments can be unveiled by atomistic models and