Prediction of biphasic separation in CO absorption using a molecular surface information-based machine learning model.

Carbon dioxide capture technologies have become a focus to overcome global warming. Biphasic absorbents are one of the promising approaches for energy-saving CO capture processes. These biphasic absorbents are mainly composed of a mixed solvent composed of alkanolamine and organic solvents like glycol ether or alcohol.

Band gap engineering via controlling donor-acceptor compositions in conjugated copolymers.

Varying composition of π-donor/acceptor moieties has been considered as an effective strategy for fine-tuning of the electronic properties of D-A conjugated copolymers. In this study, the change of optoelectronic properties with the change of donor/acceptor ratios is investigated on the basis of first-principles density functional calculations. Copolymers containing moieties of similar π-electron donating and/or accepting capabilities, e.

Theoretical study on the correlation between band gap, bandwidth, and oscillator strength in fluorene-based donor-acceptor conjugated copolymers.

There is a growing interest in developing low-band gap conjugated polymers via synthesis of copolymers containing alternating units of different pi-electron-donating/accepting capabilities. In this study, electronic and optical properties of conjugated copolymers containing fluorene and thiophene/cyclopentadithiophene derivatives are determined using density function theory and semiempirical ZINDO calculations. A remarkable linear correlation is found between the amount of charge transfer between the donor-acceptor pair, the band gap, the bandwidth, and the oscillator strength of S(0)-->S(1) electronic transition (ground state to first excited state) of the copolymers.