相关论文: Free energy approach to micellization and aggregat…
We present a new theoretical approach to the kinetics of micelle formation in surfactant solutions, in which the various stages of aggregation are treated as constrained paths on a single free-energy landscape. Three stages of…
Recent developments in statistical mechanics have allowed the estimation of equilibrium free energies from the statistics of work measurements during processes that drive the system out of equilibrium. Here a different class of processes is…
As minimal cells or protocells are dramatically simpler than modern unicells it is possible to quantitatively estimate free energy changes for every process in the lifecycle of a protocell and compare these with estimates of the free energy…
Free energy, widely used as a measure of turbulence intensity in weakly collisional plasmas, has been recently found to be a suitable basis to describe both linear and nonlinear growth in a wide class gyrokinetic systems. The simplicity…
We consider the micellization of block copolymers in solution, employing self consistent field theory with an additional constraint that permits the examination of intermediate structures. From the information for an isolated micelle…
A system with a metastable phase and a pseudo continuous set of the heterogeneous centers is considered. An analytical theory for kinetics of the process of condensation in such a system is constructed. The free energy of formation of the…
We study continuity, and lack thereof, of thermodynamical properties for one-dimensional dynamical systems. Under quite general hypotheses, the free energy is shown to be almost upper-semicontinuous: some normalised component of a limit…
The free energy functional has recently been proposed as a variational principle for bounded rational decision-making, since it instantiates a natural trade-off between utility gains and information processing costs that can be…
The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation…
The extensive application of surfactants motivates comprehensive and predictive theoretical studies that improve our understanding of the behaviour of these complex systems. In this study, an expression for the elastic free-energy density…
In this work, I propose a statistical mechanical framework, for the evaluation of the free energy in molecular systems, by "deleting" all the molecules in a "single" step. The approach can be considered as the statistical mechanics…
A system of a metastable phase with a pseudo continuous set of the heterogeneous centers is considered. An analytical theory for kinetics of decay of the metastable phase in such a system is constructed. The free energy of formation of a…
Starting for the Stillinger and Weber expression for the free energy of supercooled liquids, we extend the free energy to the case in which two time scales separate and the system is in quasi-equilibrium. The concept of an effective…
The equilibrium properties of particles adsorption is investigated theoretically. The model relies on a free energy formulation which allows to generalize the Maxwell-Boltzmann description to solutions for which the bulk volume fraction of…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently…
Current theories of heteropolymers are inherently macrpscopic, but are applied to folding proteins which are only mesoscopic. In these theories, one computes the averaged free energy over sequences, always assuming that it is self-averaging…
We derive the optimal estimates of the free energies of an arbitrary number of thermodynamic states from nonequilibrium work measurements; the work data are collected from forward and reverse switching processes and obey a fluctuation…
We study a class of non-equilibrium quasi-stationary states for a Markov system interacting with two different thermal baths. We show that the work done under a slow, external change of parameters admits a potential, i.e., the free energy.…
Self-assembly kinetics is usually described by approaches which assume that the shape of the aggregates has a definite form (e.g., spherical, cylindrical, cubic, etc), however that is unlikely to be the case in many finite-sized…