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 E79, 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 Physics128,
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 Engineering131,
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 Journal91,
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.
