Related papers: Study of Entropy-Driven Polymorphic Stability for …
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
Isomerization, i.e. the rearrangement between distinct molecular configurations, is a fundamental process in chemistry. Here we demonstrate that two-dimensional Coulomb crystals can emulate molecular isomerization and be used to…
Planar thermal equilibration is studied using direct numerical simulations of ultracold two-dimensional (2D) ion crystals in a Penning trap with a rotating wall. The large magnetic field of the trap splits the modes that describe in-plane…
Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, where small changes in free energy can drive phase transitions,…
The phase transitions between the various polymorphs of FAPbI$_{3}$ (FAPI, FA = formamidinium CH(NH$_{2}$)$_{2}^+$) are studied by anelastic, dielectric and X--ray diffraction measurements on samples pressed from $\delta -$FAPI (2H phase)…
We analize two anisotropic atom-atom models used to describe the crystalline alpha,beta and gamma phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T<=400 K. The calculations are…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
Computer simulations using atomistic model are carried out to investigate the stability of ternary systems of pure or mixed fatty alcohols, cetrimide, and water. These semi$-$solid oil-in-water systems are used as the main component of…
Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate…
We report the first experimental demonstration of stimulated Raman adiabatic passage (STIRAP) in nuclear-spin transitions of $^{14}$N within nitrogen-vacancy (NV) color centers in diamond. It is shown that the STIRAP technique suppresses…
We applied an efficient methodology to separate vibrational and configurational entropies in bulk metallic glasses by means of molecular dynamics simulation based on a combination of non-equilibrium adiabatic switching and reversible…
In this paper, we explore the stability of an inverted pendulum under a generalized parametric excitation described by a superposition of $N$ cosines with different amplitudes and frequencies, based on a simple stability condition that does…
Spin models are the prime example of simplified manybody Hamiltonians used to model complex, real-world strongly correlated materials. However, despite their simplified character, their dynamics often cannot be simulated exactly on…
We synthesize thermoresponsive poly(N-isopropylacrylamide) (PNIPAM) colloidal microgel particles of different stiffnesses by controlling the concentration of crosslinker in a one-pot synthesis method. We employ oscillatory rheology and…
The charged particles storage capacity of microtraps (micro-Penning-Malmberg traps) with large length to radius aspect ratios and radii of the order of tens of microns was explored. Simulation studies of the motions of charged particles…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
We report simulation studies of 33 single intrinsically disordered proteins (IDPs) using coarse-grained (CG) bead-spring models where interactions among different amino acids are introduced through a hydropathy matrix and additional…