Related papers: Thermodynamically Optimized Machine-learned Reacti…
We study unbinding of multivalent cationic ligands from oppositely charged polymeric binding sites sparsely grafted on a flat neutral substrate. Our molecular dynamics (MD) simulations are suggested by single-molecule studies of protein-DNA…
We analyze the unbinding transition for a two dimensional lattice polymer in which the constituent strands are mutually avoiding random walks. At low temperatures the strands are bound and form a single self-avoiding walk. We show that…
Most of our current understanding of phase separation is based on ideas that disregard correlaions. Here we illuminate unexpected effects of correlations on the structure and thermodynamics of interfaces and in turn phase separation, which…
The strength of hydrogen bonding in water is stronger than that of van der waals interaction, therefore water may play an important role in the process of hydrophobic effects. When a hydrophobic solute is dissolved into water, an interface…
We use a reinforcement learning approach to reduce entropy production in a closed quantum system brought out of equilibrium. Our strategy makes use of an external control Hamiltonian and a policy gradient technique. Our approach bears no…
Dissipation is introduced to a strongly interacting ultracold bosonic gas in the Mott-insulator regime of a 3D spin-dependent optical lattice. A weakly interacting superfluid comprised of atoms in a state that does not experience the…
We explore the fundamental limits on thermodynamic irreversibility when cooling a quantum system in the presence of a finite-size reservoir. First, we prove that for any non-interacting $n$-particle reservoir, the entropy production…
The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…
We show that in a gas of ultra cold atoms distance selective two-body loss can be engineered via the resonant laser excitation of atom pairs to interacting electronic states. In an optical lattice this leads to a dissipative Master equation…
We refine a protein model that reproduces fundamental aspects of protein thermodynamics. The model exhibits two transitions, hot and cold unfolding. The number of relevant parameters is reduced to three: 1) binding energy of folding…
We study the relaxation of a highly collisional, ultracold but nondegenerate gas of polar molecules. Confined within a harmonic trap, the gas is subject to fluid-gaseous coupled dynamics that lead to a breakdown of first-order…
We consider self-avoiding lattice polygons, in the hypercubic lattice, as a model of a ring polymer adsorbed at a surface and either being desorbed by the action of a force, or pushed towards the surface. We show that, when there is no…
We study the possibility of taking bosonic systems subject to quadratic Hamiltonians and a noisy thermal environment to non-classical stationary states by feedback loops based on weak measurements and conditioned linear driving. We derive…
An information theory model is used to construct a molecular explanation why hydrophobic solvation entropies measured in calorimetry of protein unfolding converge at a common temperature. The entropy convergence follows from the weak…
We investigate the dynamics of bipartite entanglement after the sudden junction of two leads in interacting integrable models. By combining the quasiparticle picture for the entanglement spreading with Generalised Hydrodynamics we derive an…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
Noncovalent interactions--vdW dispersion, hydrogen/halogen bonding, ion-$\pi$, and $\pi$-stacking--govern structure, dynamics, and emergent phenomena in materials and molecular systems, yet accurately learning them alongside covalent forces…
This review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. Firstly, the _inverse _temperature phenomenology of hydrophobic interactions,…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
We explore how the thermodynamic properties and dynamics of a self-interstitial prismatic dislocation loop are affected by microscopic-scale variations in its geometric configuration, an aspect that rarely received attention in literature.…