Download Laboratory: Sandia National Laboratories Title: Tramonto, an Open

Laboratory: Sandia National Laboratories
Title: Tramonto, an Open-source Code for Modeling Complex Fluids at Interfaces
Class: Computational
 Materials Processing
 Process-Structure
 Structure Properties
Description: Tramonto is a code developed at SNL to solve classical density functional theories in three
dimensions. These theories are used for predicting the structure and properties of fluids at the
nanoscale near surfaces. The code currently includes the ability to treat a wide range of
physical systems and phenomena, including fluids at interfaces, surface forces, colloidal fluids,
polymers and polymer nanocomposites, wetting, porous media, capillary condensation,
interfacial phase transitions, self-assembly, lipid bilayers, ion channel proteins, and solvation of
surfaces and molecules. The characteristic particle size in DFT models ranges from atoms to
colloidal particles and polymers. Tramonto currently solves for the equilibrium,
thermodynamic structure and behavior of materials. Relevant to lightweight materials,
Tramonto can be used to understand the thermodynamics (phase behavior) of polymer blends
and polymer nanocomposites, and the structure of polymeric systems near interfaces. This
may be useful in developing general understanding of lightweight, polymer-based composites.
Capability Tramonto is designed to run on platforms from a desktop machine (Mac or Unix) to massively
Bounds: parallel computers. Calculations run quickly but can require substantial memory for 3D
problems.
Unique Aspects: Tramonto is the only open-source, three dimensional classical density functional theory code.
It builds on Sandia’s Trilinos library for advanced numerical solvers.
Availability: Tramonto is open source and available under a GPL license.
Capability Amalie Frischknecht, Principal Member of Technical Staff, [email protected], 505-284-8585
Expert:
Image(s):
References:
1. M. A. Heroux, A. G. Salinger, and L. J. D. Frink, Parallel segregated Schur complement
methods for fluid density functional theories, SIAM J Sci Comput 29, 2059 (2007).
2. E. S. McGarrity, A. L. Frischknecht, L. J. D. Frink, and M. E. Mackay, Surface-induced
first-order transition in athermal polymer-nanoparticle blends, Phys Rev Lett 99,
238302 (2007).
3. A. L. Frischknecht, M. J. A. Hore, J. Ford, and R. J. Composto, Dispersion of PolymerGrafted Nanorods in Homopolymer Films: Theory and Experiment, Macromolecules 46,
2856 (2013).
Website: https://software.sandia.gov//tramonto/index.html
163 SNL LightMAT Capability
July 2016
163 SNL LightMAT Capability
July 2016