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Mercury porosimetry (MP) is one of the analytical methods to measure the porosity and the pore size distribution of porous materials. We have developed a new method of digital mercury porosimetry (DMP) for characterizing the porous structure by simulating the measuring processes of MP without using any mercury. Firstly, the contact angle between the mercury and the substance surfaces is theoretically calculated by quantum chemical molecular dynamics. Secondly, a group of images showing the porous structure is obtained with an X-ray computed tomography scanner, and then a three-dimensional digital model is reconstructed connecting the pores/substances boundaries between each image. Thirdly, mercury intrusion which is a fundamental process of the MP method is digitally simulated. The digital mercury intrudes into pores of the digital model from its circumference with the theoretically calculated contact angle.

Suppression or reduction of soot emissions is an important goal in the development of automotive engines for environmental and human health purposes. A better understanding at the molecular level of the formation process of soot particles resulting from collision and aggregation of smaller particles made of Polycyclic Aromatic Hydrocarbon (PAH) is needed. In addition to experiments, computational methods are efficient and valuable tools for this purpose. As a first step in our detailed computational chemistry study, we applied Ultra-Accelerated Molecular Dynamics (UAQCMD) and Canonical Monte-Carlo (CMC) methods to investigate the nucleation process. The UA-QCMD can calculate chemical reaction dynamics 107 times faster than conventional first principle molecular dynamics methods, while CMC can calculate equilibrium properties at various temperatures, pressures, and chemical compositions.