Related papers: Free-energy landscape of polymer-crystal polymorph…
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum…
A polydisperse system contains particles with at least one attribute $\sigma$ (such as particle size in colloids or chain length in polymers) which takes values in a continuous range. It therefore has an infinite number of conserved…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
State-of-the-art quantum algorithms routinely tune dynamically parametrized cost functionals for combinatorics, machine learning, equation-solving, or energy minimization. However, large search complexity often demands many (noisy) quantum…
This paper reports the force spectroscopy analysis of a polymer that translocates from one side of a membrane to the other side through an extended pore, pulled by a cantilever that moves with constant velocity against the damping and the…
We study the thermodynamic properties of a semiflexible polymer confined inside strips of widths L<=9 defined on a square lattice. The polymer is modeled as a self-avoiding walk and a short range interaction between the monomers and the…
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…
In recent years, pi-conjugated polymers are attracting considerable interest in view of their light-dependent torsional reorganization around the pi-conjugated backbone, which determines peculiar light-emitting properties. Motivated by the…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
Surface energetics of zinc sulfide nanoparticles determines their structure, properties, and occurrence. Using a combination of experimental techniques, we investigated the thermodynamics of the two polymorphs, sphalerite and wurtzite at…
Many biological processes involve numerous coupled degrees of freedom, yet free-energy estimation is often restricted to one-dimensional profiles to mitigate the high computational cost of multidimensional sampling. In this work, we extend…
This chapter will provide an overview of how characterizing free-energy landscapes can provide insights into the biophysical properties of DNA, as well as into the behaviour of the DNA assemblies used in the field of DNA nanotechnology. The…
The hallmark feature of polymorphic systems is their ability to assemble into many possible structures at the same thermodynamic state. Designer polymorphic materials can in principle be engineered via programmable self-assembly, but the…
Phase separation may be driven by the minimization of a suitable free energy ${\cal F}$. This is the case, e.g., for diblock copolimer melts, where ${\cal F}$ is minimized by a steady periodic pattern whose wavelength $\lambda_{GS}$ depends…
We investigate the control landscapes of closed, finite level quantum systems beyond the dipole approximation by including a polarizability term in the Hamiltonian. Theoretical analysis is presented for the $n$ level case and formulas for…
We analyze differences in dynamics and in properties of the sampled potential energy landscape between different equilibrium trajectories, for a system of rigid water molecules interacting with a two body potential. On entering in the…
The free energy landscape of a protein-like chain in a fluid was studied by combining discontinuous molecular dynamics and parallel tempering. The model protein is a repeating sequence of four different beads, with interactions mimicking…
The techniques which allow the numerical evaluation of the statistical properties of the potential energy landscape for models of simple liquids are reviewed and critically discussed. Expressions for the liquid free energy and its…
The free-energy landscape of the alpha-helix of protein G is studied by means of metadynamics coupled with a solute tempering algorithm. Metadynamics allows to overcome large energy barriers, whereas solute tempering improves the sampling…
We numerically study the potential energy landscape of a fragile glassy system and find that the dynamic crossover corresponding to the glass transition is actually the effect of an underlying geometric transition caused by a qualitative…