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Evaporation of Lennard-Jones fluids

Journal of Chemical Physics

Cheng, Shengfeng C.; Lechman, Jeremy B.; Plimpton, Steven J.; Grest, Gary S.

Evaporation and condensation at a liquid/vapor interface are ubiquitous interphase mass and energy transfer phenomena that are still not well understood. We have carried out large scale molecular dynamics simulations of Lennard-Jones (LJ) fluids composed of monomers, dimers, or trimers to investigate these processes with molecular detail. For LJ monomers in contact with a vacuum, the evaporation rate is found to be very high with significant evaporative cooling and an accompanying density gradient in the liquid domain near the liquid/vapor interface. Increasing the chain length to just dimers significantly reduces the evaporation rate. We confirm that mechanical equilibrium plays a key role in determining the evaporation rate and the density and temperature profiles across the liquid/vapor interface. The velocity distributions of evaporated molecules and the evaporation and condensation coefficients are measured and compared to the predictions of an existing model based on kinetic theory of gases. Our results indicate that for both monatomic and polyatomic molecules, the evaporation and condensation coefficients are equal when systems are not far from equilibrium and smaller than one, and decrease with increasing temperature. For the same reduced temperature TT c, where Tc is the critical temperature, these two coefficients are higher for LJ dimers and trimers than for monomers, in contrast to the traditional viewpoint that they are close to unity for monatomic molecules and decrease for polyatomic molecules. Furthermore, data for the two coefficients collapse onto a master curve when plotted against a translational length ratio between the liquid and vapor phase. © 2011 American Institute of Physics.

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TYPE Journal Article YEAR 2011
DOIOSTIScopus

Control volume finite element method with multidimensional edge element Scharfetter-Gummel upwinding. Part 1, formulation

Bochev, Pavel B.

We develop a new formulation of the Control Volume Finite Element Method (CVFEM) with a multidimensional Scharfetter-Gummel (SG) upwinding for the drift-diffusion equations. The formulation uses standard nodal elements for the concentrations and expands the flux in terms of the lowest-order Nedelec H(curl; {Omega})-compatible finite element basis. The SG formula is applied to the edges of the elements to express the Nedelec element degree of freedom on this edge in terms of the nodal degrees of freedom associated with the endpoints of the edge. The resulting upwind flux incorporates the upwind effects from all edges and is defined at the interior of the element. This allows for accurate evaluation of integrals on the boundaries of the control volumes for arbitrary quadrilateral elements. The new formulation admits efficient implementation through a standard loop over the elements in the mesh followed by loops over the element nodes (associated with control volume fractions in the element) and element edges (associated with flux degrees of freedom). The quantities required for the SG formula can be precomputed and stored for each edge in the mesh for additional efficiency gains. For clarity the details are presented for two-dimensional quadrilateral grids. Extension to other element shapes and three dimensions is straightforward.

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TYPE SAND Report YEAR 2011
DOIOSTI

Optika : a GUI framework for parameterized applications

Nusbaum, Kurtis L.

In the field of scientific computing there are many specialized programs designed for specific applications in areas such as biology, chemistry, and physics. These applications are often very powerful and extraordinarily useful in their respective domains. However, some suffer from a common problem: a non-intuitive, poorly-designed user interface. The purpose of Optika is to address this problem and provide a simple, viable solution. Using only a list of parameters passed to it, Optika can dynamically generate a GUI. This allows the user to specify parameters values in a fashion that is much more intuitive than the traditional 'input decks' used by some parameterized scientific applications. By leveraging the power of Optika, these scientific applications will become more accessible and thus allow their designers to reach a much wider audience while requiring minimal extra development effort.

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TYPE SAND Report YEAR 2011
DOIOSTI
Results 7701–7750 of 9,998
Results 7701–7750 of 9,998