 | Professor
Radiochemistry 258 Department of Chemistry Washington University in St. Louis St. Louis, MO 63130-4899 Phone: 314 935 6506 | | Ph.D. 1966, University of Rochester | ResearchIn the transition region between two phases the density is an interesting
function of position, (r). This density
variation is difficult to observe experimentally and hence theoretical calculations
provide the most reliable characterization of interfacial regions.
Theoretical descriptions start with physical arguments about how the presence
of a particle at one point in space influences the likelihood that a particle
will be found at a second point. This "if I know
(r)
I can calculate (r)" approach leads to
non-linear integral equations for (r).
Extensive numerical work on such equations has led to the realization that
they do not always possess a solution. That is, the usual engineering assumption
- if an exact equation has the exact (r)
as a solution, then an approximate equation will have an approximate
(r)
as a solution - is incorrect for this problem. Thus the construction of an
approximation requires both a reasonable estimate for multiparticle interactions
and the satisfaction of an additional constraint which guarantees that the
resulting integral equation actually possesses a solution. The explicit constraint
has just been formulated and current work is devoted to gaining experience
in applying this constraint to real problems. | Selected Publications
- "Generalization of the Stress
Tensor to Nonuniform Fluids and Solids and Its Relation to Saint Venant's Strain
Compatability Conditions", M. Baus and R. Lovett, Phys. Rev. Letts., 65,
1781 (1990).
- "When Does a Pair Correlation
Function Fix the State of an Equilibrium System?", J. Zwicker and R. Lovett, J.
Chem. Phys. 93, 6752 (1990).
- "Examples of the Construction
of Integral Equations in Equilibrium Statistical Mechanics from Invariance
Principles", R. Lovett and F.P. Buff, Physica A, 172, 147 (1991).
- "Do Variational Formulation
for Inhomogeneous Density Functions Lead to Unique Solutions?", R. Lovett and F.H.
Stillinger, J. Chem. Phys. 94, 7353 (1991).
- "Stress-strain Relations in
Non-uniform Equilibrium Fluids", M. Baus and R. Lovett, Phys. Rev. A 44,
1211 (1991).
- "A Family of Equivalent
Expressions for the Pressure of a Fluid Adjacent to a Wall", R. Lovett and M. Baus, J.
Chem. Phys. 95, 1991 (1991).
- "Symmetry of the Pressure
Tensor in a Nonuniform Fluid", M. Baus and R. Lovett, Phys. Rev. Letts. 67,
407 (1991).
- "On the Interpretation of the
Radial Distribution Functions Determined from Integral Equations", L.J. Root and R.
Lovett, J. Chem. Phys. 95, 8390 (1991).
- "On the Existence of Free
Energy Densities in Non-uniform Fluids", R. Lovett and M. Baus, Physica A 181,
309 (1992).
- "A Direct Derivation of the
Profile Equations of Buff-Lovett-Mou-Wertheim From the Born-Green-Yvon Equations for a
Non-uniform Fluid", M. Baus and R. Lovett, Physica A 181, 329 (1992).
- "Two Molecular Scale Force
Distributions Associated with a Planar Interface", R. Lovett and M. Baus, J. Chem.
Phys. 97, 8596 (1992).
- "The Free Energy Density", R. Lovett and M. Baus, Physica A 196, 368 (1993).
- "Fluid Interfaces as Treated by Density Functional Theory", R. Lovett and M. Baus, Physica A 194, 93
(1993).
- "Thermodynamic and
statistical mechanical descriptions of non-uniform fluids", R. Lovett, Physica
A 213, 8 (1995).
- "Can a solid be turned into a
gas without passing through a first order phase transition?", R. Lovett, in Observation,
Prediction and Simulation of Phase Transtions in Complex Fluids, (edited by M. Baus,
L. F. Rull and J.-P. Ryckaert (Kiuwer, Dordrecht, 1995), p. 641.
- "How a solid can be turned
into a gas without passing through a first-order phase transition", S.-Y. Sheu, C.-Y.
Mou and R. Lovett, Phys. Rev. E 51, 3795 (1995).
- "The magnitude and location
of the surface tension of curved interfaces", M. Baus and R. Lovett, J. Chem.
Phys. 103, 377 (1995).
- "A molecular theory of the
Laplace relation and of the local forces in a curved interface", R. Lovett and M.
Baus, J. Chem. Phys. 106(2), 635 (1997).
- "The local pressure in a
cylindrical liquid-vapor interface: A simulation study", M. Mareschal, M. Baus, and
R. Lovett, J. Chem. Phys. 106(2), 645 (1997).
- "The Thermodynamic Forces in
an Interface", R. Lovett and M. Baus, Adv. Chem. Physics 102, 1 (1997).
- "The Solvation Free Energy of
a Hard Sphere Solute in a Square Well Solvent as a Function of Solute Size", A.
Ben-Naim and R. Lovett, J. Phys. Chem. B 101, 10535 (1997).
- "Van der Waals Theory for the
Spatial Distribution of the Tension in an Interface. I. Density Functional Theory", J.
Chem. Phys. 111, 5544 (1999).
- "Van der Waals Theory for the
Spatial Distribution of the Tension in an Interface. II. Numerical Results", J.
Chem. Phys. 111, 5555 (1999).
- "Simulation and the Third Law Free Energies of Face-centered-cubic and Hexagonal-close-packed Lennard-Jones
Solids", S. Somasi, B. Khomami, and R. Lovett, J. Chem. Phys., 113,
4320 (2000).
- "Computer Simuation Study of the Local Pressure in Spherical Liquid-vapor Interface", H. El Bardouni, M. Mareshal,
R. Lovett and M. Baus, J. Chem. Phys., 113, 9804 (2000).
|
Page Last Updated: August 23rd, 2005
|
|
|