Introduction Thermodynamic non-ideality can lead to serious problems in terms of the analysis of macromolecular behaviour in solution, particularly in molar mass and mass action measurements based on the principles of thermodynamic equilibrium. The term ‘molar mass’ (in g/mol) favoured by the physical chemist is of course equivalent to the molecular mass in daltons, and by ‘mass action’ we mean...

Recent studies show the Earth’s core may contain more magnesium (Mg) than previously thought, with perhaps up to 6 wt% in the early core and ∼1wt% still existing now. The Mg partitioning between liquid and solid iron (Fe) under the relevant conditions is needed, therefore, in order to establish whether the presence of magnesium will have an effect on core properties, particularly those of the i...

In drug discovery, protonation states and tautomerization are easily overlooked. Through a Merck-Rutgers collaboration, this paper re-examined the initial settings and preparations for the Thermodynamic Integration (TI) calculation in AMBER Free-Energy Workflows, demonstrating the value of careful consideration of ligand protonation and tautomer state. Finally, promising results comparing AMBER...

Bayesian inference is intractable for many interesting models, making deterministic algorithms for approximate inference highly desirable. Unlike stochastic methods, which are exact in the limit, the accuracy of these approaches cannot be reasonably judged. In this paper we show how low order perturbation corrections to an expectation-consistent (EC) approximation can provide the necessary tool...

Smart surfaces of biobased materials: IV. Dynamic surface effects in films of F-containing cellulose esters Ulrike Becker and Wolfgang Glasser Biobased Materials/Recycling Center, and Department of Wood Science and Forest Products Virginia Tech, Blacksburg, VA Abstract: Dynamic surface phenomena were examined in films of fluorine (F)-containing cellulose derivatives. The derivatives were either...

We determine the relative thermodynamic stability of competing homogeneously and inhomogeneously ordered ferroelectric phases of PbTiO3 using its free-energy landscape, obtained from constrained-polarization moleculardynamics simulations with a first-principles effective Hamiltonian and thermodynamic integration. While we find that the tetragonal structure is thermodynamically most stable at te...

The ability to determine the free energy of solvation for a number of small organic molecules with varying sizes and properties from the coordinate trajectory of a single simulation of a given reference state was investigated. The relative free energies were estimated from a single step perturbation using the perturbation formula. The reference state consisted of a cavity surrounded by solvent....

The isotropic-nematic (I-N) phase transition in hard ellipsoid fluids has been studied by computer simulation, using the Gibbs-Duhem integration technique introduced by Kofke; and theoretically, using Onsager theory and the Parsons-Lee improvement. In the simulations, the I-N coexistence line is mapped out in the P -x plane, where P is the pressure and x is the elongation, by numerically integr...

An effort is made to introduce thermodynamic and statistical thermodynamic methods into the treatment of nonphysical (e.g., social, economic, etc.) systems. Emphasis is placed on the use of the entire thermodynamic framework, not merely entropy. Entropy arises naturally, related in a simple manner to other measurables, but does not occupy a primary position in the theory. However, the maximum e...

In the following thesis, I will conduct a thermodynamic analysis of the Taub-NUT spacetime in various dimensions, as well as show uses for TaubNUT and other Hyper-Kahler spacetimes. Thermodynamic analysis (by which I mean the calculation of the entropy and other thermodynamic quantities, and the analysis of these quantities) has in the past been done by use of background subtraction. The recent...