MOLECULAR DYNAMICS STUDIES OF SIMPLE MODEL FLUIDS AND WATER CONFINED IN CARBON NANOTUBE

Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential functions and the system size to be investigated can be extended to ~106 atoms. The thermodynamic properties of model fluids are mainly determined by macroscopic quantities, like temperature, pressure, density. The quantum effects on thermodynamic properties like melting point, surface tension are not dominant. In this work, we mainly investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed.

Locus Amoenus vs. Locus Terribilis: The Spatial Dynamics of the Pastoral and the Urban in La Ceppède’s Théorèmes

The opening sonnets of Jean de La Ceppède’s Théorèmes (1613, 1622) present an urban vs. rural conflict that mirrors the dialectic between sin and salvation running throughout the work. La Ceppède’s focus for this struggle becomes the stark contrast between Jerusalem and the garden at the Mount of Olives. Jerusalem, as the place where Christ is persecuted and eventually tried, represents a Babylon-like enclave of transgression, while the garden is portrayed as a site of purity and tranquil reflection. From a literary standpoint, La Ceppède’s emphasis on the clash between dystopian and utopian settings comprises part of his adaptation of the pastoral, where this particular struggle becomes one of the genre’s principal motifs. In general, the contrast between Jerusalem and the Mount of Olives emerges as the point of departure for the poet’s figuration of nature, both human and physical. A human construct, the city of Jerusalem becomes a metaphor for human corruption. In view of humanity’s fall in paradise and the denaturation it symbolizes, the poet’s goal, on both intellectual and affective levels, is to place the reader/dévot in a position to lift her/himself from the depravity of human nature to the grace of divine nature.