Sandia National Laboratories Tramonto

Publications

Numerical Methods

Toward Quantitative Coarse-Grained Models of Lipids with Fluids Density Functional Theory
Frink, LJD; Frischknecht, A.L.; Heroux, M.A.; Parks, M.L.; Salinger, A.G.
Source: J. CHEM. THEORY COMPUT.; 2012; v. 8, no. 4, 1393-1408
Parallel segregated Schur complement methods for fluid density functional theories
Heroux, MA; Salinger, AG; Frink, LJD
Source: SIAM J. SCI. COMPUT.; 2007; v. 29, no. 5, 2059-2077
A combined molecular simulation-molecular theory method applied to a polyatomic molecule in a dense solvent
Frink, LJD; Martin, M
Source: CONDENSED MATTER PHYSICS; 2005; v.8, no.2, p.271-280
A new efficient method for density functional theory calculations of inhomogeneous fluids.
Sears, MP; Frink, LJD
Source: Journal of Computational Physics; 1 Sept. 2003; vol.190, no.1, p.184-200
Rapid analysis of phase behavior with density functional theory. I. Novel numerical methods.
Salinger, AG; Frink, LJD
Source: Journal of Chemical Physics; 22 April 2003; vol.118, no.16, p.7457-65
Density functional theory for inhomogeneous polymer systems. I. Numerical methods.
Frischknecht, AL; Weinhold, JD; Salinger, AG; Curro, JG; Frink, LJD; McCoy, JD
Source: Journal of Chemical Physics; 8 Dec. 2002; vol.117, no.22, p.10385-97
Numerical challenges in the application of density functional theory to biology and nanotechnology.
Frink, LJD; Salinger, AG; Sears, MP; Weinhold, JD; Frischknecht, AL
Source: Journal of Physics: Condensed Matter; 25 Nov. 2002; vol.14, no.46, p.12167-87
Applying molecular theory to steady-state diffusing systems
Frink, LJD; Thompson, A; Salinger, AG
Source: JOURNAL OF CHEMICAL PHYSICS; MAY 1 2000; v.112, no.17, p.7564-7571
Two- and three-dimensional nonlocal density functional theory for inhomogeneous fluids. II. Solvated polymers as a benchmark problem.
Frink, LJD; Salinger, AG
Source: Journal of Computational Physics; 10 April 2000; vol.159, no.2, p.425-39
Two- and three-dimensional nonlocal density functional theory for inhomogeneous fluids. I. Algorithms and parallelization.
Frink, LJD; Salinger, AG
Source: Journal of Computational Physics; 10 April 2000; vol.159, no.2, p.407-24
Solvation forces and colloidal stability: a combined Monte Carlo and density functional theory approach.
Frink, LJD; van Swol, F
Source: Journal of Chemical Physics; 15 June 1994; vol.100, no.12, p.9106-16

Applications of DFT Software

Dispersion of Polymer-Grafted Nanorods in Homopolymer Films: Theory and Experiemnt
Frischknecht, A.L.; Hore, M.J.A.; Ford, J.; Composto, R.J.
Source: MACROMOLECULES; 2013; v. 46, 2856-2869
Toward Quantitative Coarse-Grained Models of Lipids with Fluids Density Functional Theory
Frink, LJD; Frischknecht, A.L.; Heroux, M.A.; Parks, M.L.; Salinger, A.G.
Source: J. CHEM. THEORY COMPUT.; 2012; v. 8, no. 4, 1393-1408
Response behavior of diblock copolymer brushes in explicit solvent
K. Gong, B. D. Marshall, and W. G. Chapman
Source: J. CHEM. PHYS.; 2012; v. 137: 154904
Surface-induced phase behavior of polymer/nanoparticle blends with attractions
Frischknecht, AL; Padmanabhan, V.; Mackay, M.E.
Source: J. CHEM. PHYS.; 2012; v. 136: 164904
Solvent response of mixed polymer brushes
K. Gong and W. G. Chapman
Source: J. CHEM. PHYS.; 2011; v. 135: 214901
Predictive Model for Optimizing Guest-Host Lennard-Jones Interactions in Zeolites
Garcia-Sanchez, A.; Eggink, E.; McGarrity, E.S.; Calero, S.; Vlugt, T.H.H.
Source: J. PHYS. CHEM. C; 2011; v. 115: 10187-10195
Two- and three-body interactions among nanoparticles in a polymer melt
Frischknecht, AL; Yethiraj, A.
Source: J. CHEM. PHYS.; 2011; v. 134: 174901
Binary fluid with attractions near a planar wall
Padmanabhan, V; Frischknecht, AL; Mackay, ME
Source: PHYS. REV. E; 2010; v. 82: 021507
Molecular Theory Applied to Lipid Bilayers and Lipid-Protein Interactions
Frischknecht, AL; Frink LJD
Source: Biomembrane Frontiers: Nanostructures, Models, and the Design of Life,
R. Faller, T. Jue, M. L. Longo, and S. H. Risbud, eds., Handbook of Modern Biophysics, v. 2 (Springer-Humana Press), 2009.
Forces between nanorods with end-adsorbed chains in a homopolymer melt
Frischknecht, AL
Source: J. CHEM. PHYS.; 2008; v. 128: 224902
Phase behavior of polymer/nanoparticle blends near a substrate
McGarrity, ES; Frischknecht, AL; Mackay, ME
Source: J. CHEM. PHYS.; 2008; v. 128: 154904
Surface-induced first order transition in athermal polymer/nanoparticle blends
McGarrity, ES; Frischknecht, AL; Frink, LJD; Mackay, ME
Source: PHYS. REV. LETT.; 2007; v. 99: 238302
Computational Investigations of Pore Forming Peptide Assemblies in Lipid Bilayers
Frink, LJD; Frischknecht, AL
Source: PHYS. REV. LETT.; NOV. 2006; v. 97: ART. 208701
Alcohols Reduce Lateral Membrane Pressures: Predictions from Molecular Theory
Frischknecht, AL; Frink, LJD
Source: BIOPHYS. J; 2006; v. 91: 4081-4090
Density functional theory approach for coarse-grained lipid bilayers
Frink, LJD; AL Frischknecht
Source: PHYSICAL REVIEW E; OCT 2005; v.72, no.4, pt.1, p.041923
Comparison of density functional theory and simulation of fluid bilayers
AL Frischknecht; Frink, LJD
Source: PHYSICAL REVIEW E; OCT 2005; v.72, no.4, pt.1, p.041924
Rapid analysis of phase behavior with density functional theory. II. Capillary condensation in disordered porous media.
Frink, LJD; Salinger, AG
Source: Journal of Chemical Physics; 22 April 2003; vol.118, no.16, p.7466-76
Interactions and assembly of simple solvated polymers
Frink, LJD; Salinger, AG
Source: LANGMUIR; JAN 7 2003; v.19, no.1, p.182-185
Density functional theory for inhomogeneous polymer systems. II. Application to block copolymer thin films.
Frischknecht, AL; Curro, JG; Frink, LJD
Source: Journal of Chemical Physics; 8 Dec. 2002; vol.117, no.22, p.10398-411
A common theoretical basis for surface forces apparatus, osmotic stress, and beam bending measurements of surface forces
Frink, LJD; van Swol, F
Source: COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS; MAR 15 2000; v.162, no.1-3, p.25-36
Stress isotherms of porous thin materials: Theoretical predictions from a nonlocal density functional theory
Frink, LJD; van Swol, F
Source: LANGMUIR; APR 27 1999; v.15, no.9, p.3296-3301
Wetting of a chemically heterogeneous surface.
Frink, LJD; Salinger, AG
Source: Journal of Chemical Physics; 22 March 1999; vol.110, no.12, p.5969-77
Direct measurement of solvation forces in complex microporous media: a new characterization tool.
Samuel, J; Brinker, CJ; Frink, LJD; van Swol, F
Source: Langmuir; 12 May 1998; vol.14, no.10, p.2602-5
Solvation forces between rough surfaces
Frink, LJD; van Swol, F
Source: JOURNAL OF CHEMICAL PHYSICS; APR 1 1998; v.108, no.13, p.5588-5598
A molecular theory for surface forces adhesion measurements.
Frink, LJD; van Swol, F
Source: Journal of Chemical Physics; 1 March 1997; vol.106, no.9, p.3782-91
Revisiting experimental tests of the Laplace-Kelvin equation.
Van Swol, F.; Frink, LJD
Source: Dynamics in Small Confining Systems III. Symposium, 2-5 Dec. 1996, Boston, MA, USA; p.159-64
Conference: Dynamics in Small Confining Systems III. Symposium, 2-5 Dec. 1996, Boston, MA, USA
Oscillatory surface forces: A test of the superposition approximation
Frink, LJD; vanSwol, F
Source: JOURNAL OF CHEMICAL PHYSICS; AUG 15 1996; v.105, no.7, p.2884-2890