Related papers: Surface single-molecule dynamics controlled by ent…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Helium atoms in Rydberg states have been manipulated coherently with microwave radiation pulses near a gold surface and near a superconducting NbTiN surface at a temperature of $3 \text{K}$. The experiments were carried out with a skimmed…
This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…
We compute the temperature-dependent barrier for alpha-relaxations in several liquids, without adjustable parameters, using experimentally determined elastic, structural, and calorimetric data. We employ the random first order…
We discuss differences in simulation results that arise between the use of either the thermal energy or the entropy as an independent variable in smoothed particle hydrodynamics (SPH). In this context, we derive a new version of SPH that…
For an isolated assembly that comprises a system and its surrounding reservoirs, the total entropy ($S_{a}$) always monotonically increases as time elapses. This phenomenon is known as the second law of thermodynamics ($S_{a}\geq0$). Here…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Atmospheric systems incorporating thermal dynamics must be stable with respect to both energy and entropy. While energy conservation can be enforced via the preservation of the skew-symmetric structure of the Hamiltonian form of the…
Recently the YbOH molecule has been suggested as a candidate to search for the electron electric dipole moment (eEDM) which violates spatial parity (P) and time-reversal (T) symmetries [I. Kozyryev and N. R. Hutzler, Phys. Rev. Lett. 119,…
Intermolecular correlations lower values of both diffusion and entropy. We present an analysis of the existing relations between long-time diffusion (D) and entropy. S. A recently proposed inequality, a lower bound, by Sorkin et al.,…
We investigate the behavior of the thermoelectric power [S] in disordered systems close to the Anderson-type metal-insulator transition [MIT] at low temperatures. In the literature, we find contradictory results for S. It is either argued…
We investigate a one-dimensional water-like lattice model with Van der Waals and hydrogen-bond interactions, allowing for particle number fluctuations through a chemical potential. The model, defined on a chain with periodic boundary…
Scanning tunneling microscope (STM) has presented a revolutionary methodology to the nanoscience and nanotechnology. It enables imaging the topography of surfaces, mapping the distribution of electronic density of states, and manipulating…
Controlling structural transitions between molecular configurations is crucial for advancing functional molecular electronics. While reversible switching of bistable two-state molecules has been achieved, creating molecular systems that can…
Previous measurements utilizing Maxwell relations to measure change in entropy, $S$, demonstrated remarkable accuracy of measuring the spin-1/2 entropy of electrons in a weakly coupled quantum dot. However, these previous measurements…
We introduce novel characterizations for many-body phase transitions between delocalized and localized phases based on the system's sensitivity to boundary conditions. In particular, we change boundary conditions from periodic to…
Let a general quantum many-body system at a low temperature adiabatically cross through the vicinity of the system's quantum critical point. We show that the system's temperature is significantly suppressed due to both the entropy…
The similarity of local atomic environments is an important concept in many machine-learning techniques which find applications in computational chemistry and material science. Here, we present and discuss a connection between the…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
Thermodynamics can be formulated in either of two approaches, the phenomenological approach, which refers to the macroscopic properties of systems, and the statistical approach, which describes systems in terms of their microscopic…