Physical
chemistry of solid-liquid interfaces and nano-confined materials
The
scientific and technological challenges of the next century will require an
understanding of how materials behave when confined to nanoscopic length scales.
We use statistical mechanics to probe how interfaces and nanoscale confinement
impact thermodynamics, molecular structure, relaxation processes, and mechanical
properties of condensed phases.
Recent Papers:
G. Goel, W. P. Krekelberg, M. J. Pond, J.
Mittal, V. K. Shen, J. R. Errington, and T. M. Truskett, 2009. Available
states and available space: Static properties that predict self diffusivity
of confined fluids. Journal of Statistical Mechanics: Theory and
Experiment P04006-1 -
P04006 - 18.
G. Goel, W. P. Krekelberg, J. R. Errington,
and T. M. Truskett, 2008. Tuning the density profiles and mobility of
inhomogeneous fluids.
Physical Review Letters100, 106001-1 - 106001-4.
J. Mittal, T. M. Truskett, J. R. Errington,
and G. Hummer, 2008. Layering and position-dependent diffusive dynamics of
confined fluids. Physical Review Letters100, 145901-1 - 145901-4.
J. Mittal, V. K. Shen, J. R. Errington, and T.
M. Truskett, 2007. Confinement, entropy, and single-particle dynamics of
equilibrium hard-sphere mixtures, Journal of Chemical Physics127,
154513-1 - 154513-8.
J. Mittal, J. R. Errington, and T. M.
Truskett, 2007. Relationships between self-diffusivity, packing fraction,
and excess entropy in simple bulk and confined fluids, Journal of
Physical Chemistry B [Feature Article, Cover] 111, 10054 - 10063.
J. Mittal, J. R. Errington, and T. M.
Truskett, 2007. Does confining the hard-sphere fluid between hard walls
change its average properties? Journal of Chemical Physics126,
244708-1 - 244708-8.
J. Mittal, J. R. Errington, and T. M.
Truskett, 2006. Using available volume to predict fluid diffusivity in
random media.
Physical Review E74 040102-1 - 040102-4.
J. Mittal, J. R. Errington, and T. M.
Truskett, 2006. Thermodynamics predicts how confinement modifies the
dynamics of the equilibrium hard-sphere fluid.
Physical Review Letters96,
177804-1-177804-4.
P. Shah and T. M. Truskett, 2006. Intrinsic
vulnerabilities to mechanical failure in nanoscale films. Mechanics of
Materials38, 934-932.
J. Mittal, P. Shah, and T. M. Truskett, 2004. Using energy landscapes
to predict the properties of thin films. Journal of Physical Chemistry
B,
108: 19769-19779.
T. M. Truskett and V. Ganesan, 2003. Ideal glass
transitions in thin films: An energy landscape perspective. Journal of
Chemical Physics,119: 1897-1900.
Structural order
and physical transformations of condensed phases: Freezing, jamming, and
glass formation
We use
computer simulations and theory to extract a molecular-level picture for
relaxation processes in supercooled liquids and glasses. One aim is to
understand how dynamic heterogeneities connect to molecular interactions and
structural order in both bulk and inhomogeneous glass-formers.
Selected Publications:
W. P. Krekelberg, V. Ganesan, and T. M.
Truskett, 2010. Structural signatures of mobility on intermediate time
scales in a supercooled fluid. arXiv:0911.0213v1. Submitted.
W. P. Krekelberg, M. J. Pond, G. Goel, V. K.
Shen, J. R. Errington, and T. M. Truskett, 2010. Generalized Rosenfeld
scalings for tracer diffusivities in not-so-simple fluids: Mixtures
and soft particles. arXiv:0910.0280v1. Physical Review E.
In press.
W. P. Krekelberg, T. M. Truskett, and V.
Ganesan, 2010. Relationship between shear viscosity and structure of a model
colloidal suspension.
Chemical Engineering Communications 197,
63-75 [special issue in honor of Howard Brenner's 80th birthday].
M. J. Pond, W. P. Krekelberg, V. K. Shen, J.
R. Errington, and T. M. Truskett, 2009. Composition and concentration
anomalies for structure and dynamics of Gaussian-core mixtures. Journal
of Chemical Physics131, 161101-1 - 161101-4.
W. P. Krekelberg, T. Kumar, J. Mittal, J. R.
Errington, and T. M. Truskett, 2009. Anomalous structure and dynamics of the
Gaussian-core fluid. Physical Review E
79, 031203-1 - 031203-6.
J. E. Yoo, W. P. Krekelberg, Y. Sun, J. D.
Tarver, T. M. Truskett, and Y.-L. Loo, 2009. Polymer conductivity through
particle connectivity, Chemistry of Materials21 1948-1954.
W. P. Krekelberg, V. K. Shen, J. R. Errington,
and T. M. Truskett, 2009. Response to Comment on 'Residual multiparticle
entropy does not generally change sign near freezing' [J. Chem. Phys. 128,
161101 (2008)], Journal of Chemical Physics.130, 037102-1 -
037102-2.
W. P. Krekelberg, V. Ganesan, and T. M.
Truskett, 2008. Shear-rate-dependent structural order and viscosity of a
fluid with short-range attractions. Physical Review E78,
010201(R)-1 - 010201(R)-4.
W. P. Krekelberg, V. K. Shen, J. R. Errington,
and T. M. Truskett, 2008. Residual multiparticle entropy does not generally
change sign near freezing. Journal of Chemical Physics
128, 161101-1 - 161101-3.
W. P. Krekelberg, J. Mittal, V. Ganesan, and
T. M. Truskett, 2008. Structural anomalies of fluids: Origins in second and
higher coordination shells.
Physical Review E 77, 041201-1 - 041201-10.
W. P. Krekelberg, J. Mittal, V. Ganesan, and T. M.
Truskett, 2007. How short-range attractions impact the structural order,
self-diffusivity, and viscosity of a fluid.
Journal of Chemical Physics 127,
044502-1 - 044502-8.
J. Mittal, W. P. Krekelberg, J. R. Errington,
andT. M. Truskett, 2007. Computing free volume, structural order,
and entropy of liquids and glasses.
Reviews in Computational Chemistry25, 125 - 158.
J. R. Errington, T. M. Truskett, and J.
Mittal, 2006. Excess-entropy-based anomalies for a waterlike fluid.
Journal of Chemical Physics
125, 244502-1
– 244502-8.
J. Mittal, J. R. Errington, and T. M.
Truskett, 2006. Quantitative link between single-particle dynamics and
static structure of supercooled liquids.
Journal of Physical Chemistry B, 110, 18147 -18150.
J. Mittal, J. R. Errington, and T. M. Truskett, 2006.
Relationship between thermodynamics and dynamics of supercooled liquids.
Journal of Chemical Physics125,
076102-1 - 076102-2.
W. P. Krekelberg, V. Ganesan, and T. M.
Truskett, 2006. Model for the free-volume distributions of equilibrium
fluids. Journal of Chemical Physics124, 214502-1 - 214502-6.
W. P. Krekelberg, V. Ganesan, and T. M.
Truskett, 2006. Free volumes and the anomalous self-diffusivity of
attractive colloids.
Journal of Physical Chemistry B 110, 5166-5169.
S. M. McClure, D. J. Safarik, T. M. Truskett,
and C. B. Mullins, 2006. Evidence that amorphous water below 160 K is not a
fragile liquid.
Journal of Physical Chemistry B110, 11033-11036.
S. M. McClure, E. T. Barlow, M. C. Akin, D. J. Safarik, T.
M. Truskett, and C. B. Mullins, 2006. Transport in amorphous solid water films:
Implications for self-diffusivity.
Journal of Physical Chemistry B110, 17987 - 17997.
S. M. McClure, E. T. Barlow, M. C. Akin, P. L.
Tanaka, D. J. Safarik, T. M. Truskett, and C. B. Mullins, 2007.
Effect of dilute nitric acid on crystallization and fracture of amorphous
solid water films.
Journal of Physical Chemistry C111, 10438 - 10447.
Coarse-grained models for proteins in solution
Solvation / desolvation affect biomolecular folding transitions and virtually
all binding and docking events of proteins to DNA, drugs to proteins, and drugs
to nucleic acids. They determine the environmental fate of pollutants and
drive the self-assembly of biological membranes, micelles, and surfactant
bilayers. Water’s role in these processes is still poorly understood.
This presents a barrier to making predictions and to selecting, designing,
and interpreting experiments. We create multi-scale simulation strategies for
investigating these phenomena that build upon ideas from polymer theory and
hydration of solutes and interfaces.
Selected Publications:
G. Goel, M. V. Athawale, S. Garde, and T. M.
Truskett, 2008. Attractions, water structure, and thermodynamics of
hydrophobic polymer collapse. Journal of Physical Chemistry B
112, 13193–13196.
V. K. Shen, J. K. Cheung, J. R. Errington, and
T. M. Truskett, 2009. Insights into crowding effects on protein stability
from a coarse-grained model. Journal of Biomechanical Engineering
131, 071002-1 - 071002-7 [special issue on “Nano and multiscale
frontiers in biological heat and mass transfer”]. In press.
J. K. Cheung, V. K. Shen, J. R. Errington, and
T. M. Truskett, 2009. Concentration and crowding effects on protein
stability from a coarse-grained model, in Statistical Mechanics of
Cellular Systems and Processes, M. H. Zaman, ed. Cambridge University
Press, Cambridge pp. 1-25.
J. K. Cheung, V. K. Shen, J. R. Errington, and
T. M. Truskett, 2007. Coarse-grained strategy for modeling protein stability
in concentrated solutions III: Directional protein interactions.
Biophysical Journal92, 4316–4324.
J. K. Cheung, P. S. Raverkar, and T. M.
Truskett, 2006. Analytical model for studying how environmental factors
influence protein conformational stability in solution. Journal of
Chemical Physics125, 224903-1 - 224903-8.
J. K. Cheung, P. Shah, and T. M. Truskett,
2006. Heteropolymer collapse theory for protein folding in the
pressure-temperature plane. Biophysical Journal
91, 2427-2435.
V. K. Shen, J. K. Cheung, J. R. Errington, and
T. M. Truskett, 2006. Coarse-grained strategy for modeling protein stability
in concentrated solutions II: Phase behavior. Biophysical Journal 90, 1949-1960.
J. K. Cheung and T. M. Truskett, 2005. Course-grained
strategy for modeling protein stability in concentrated solutions.
Biophysical Journal 89, 2372-2384.
M. V. Athawale, G. Goel, T. Ghosh, T. M.
Truskett, and S. Garde, 2007.Effects of lengthscales and attractions on the
collapse of hydrophobic polymers in water.
Proceedings of the National Academy of Sciences, USA104,
733-738.
S. Rajamani, T. M. Truskett, and S. Garde,
2005. Hydrophobic hydration from small to large lengthscales:
Understanding and manipulating the crossover.
Proceedings of the National Academy of Sciences USA 102,
9475-9480.
