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Changru Ma

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Related publications (5)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

Reaction dynamics of in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)

Wanda Andreoni, Changru Ma, Fabio Pietrucci

We present Car-Parrinello molecular dynamics simulations-combined with metadynamics-of the reactions accompanying the capture of in an aqueous amine solution. The selected amine is 2-amino-2-methyl-1,3-propanediol, which has been investigated experimentall ...

Springer2016

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the QUANTUM ESPRESSO distribution and LAMMPS Molecular Dynamics Simu ...

Elsevier Science Bv2015