Related papers: Study of Entropy-Driven Polymorphic Stability for …
The interest in non-linear impulsive systems (NIS) has been growing due to its impact in application problems such as disease treatments (diabetes, HIV, influenza, among many others), where the control action (drug administration) is given…
We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S$_8$ ring…
In this paper the relaxed micromorphic continuum model with weighted free and gradient micro-inertia is used to describe the dynamical behavior of a real two-dimensional phononic crystal for a wide range of wavelengths. In particular, a…
We theoretically study the adiabatic preparation of an antiferromagnetic phase in a mixed Mott insulator of two bosonic atom species in a one-dimensional optical lattice. In such a system one can engineer a tunable parabolic inhomogeneity…
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…
First-principles based crystal structure prediction (CSP) methods have revealed an essential tool for the discovery of new materials. However, in solids close to displacive phase transitions, which are common in ferroelectrics,…
This dissertation studies spin squeezing, entanglement and decoherence in large ensembles of cold, trapped alkali atoms with hyperfine spin f interacting with optical fields. Restricting the state of each atom to a qutrit embedded in the…
We applied synchrotron single-crystal X-ray diffraction in a diamond anvil cell at 48-51 GPa and first-principles theoretical calculations to study the crystal structure of solid atomic iodine at high pressure. We report the synthesis of…
The goals in clinical and cohort studies often include evaluation of the association of a time-dependent binary treatment or exposure with a survival outcome. Recently, several impactful studies targeted the association between…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of new synthesis methods. However, a…
The structure of binary As_xS_{1-x} glasses is elucidated using modulated-DSC, Raman scattering, IR reflectance and molar volume experiments over a wide range (8%<x<41%) of compositions. We observe a reversibility window in the calorimetric…
We consider the periodic problem for two-fluid non-isentropic Euler-Maxwell systems in plasmas. By means of suitable choices of symmetrizers and an induction argument on the order of the time-space derivatives of solutions in energy…
We present a joint experimental and theoretical study of spin coherence properties of 39K, 85Rb, 87Rb, and 133Cs atoms trapped in a solid parahydrogen matrix. We use optical pumping to prepare the spin states of the implanted atoms and…
In the first part we present a review of our results concerning the weakly nonlinear regime of the mirror instability in the framework of an asymptotic model. This model belongs to the class of gradient type systems for which the free…
We report here a new entropic mechanism of protein thermostability due to residual dynamics of rotamer isomerization in native state. All-atom simulations show that Lysines have much greater number of accessible rotamers than Arginines in…
Crystal structure prediction (CSP) is crucial for identifying stable crystal structures in given systems and is a prerequisite for computational atomistic simulations. Recent advances in neural network potentials (NNPs) have reduced the…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
The Athena MHD code has been extended to integrates the motion of particles coupled with the gas via aerodynamic drag, in order to study the dynamics of gas and solids in protoplanetary disks and the formation of planetesimals. Our…
Instabilities of fluid-fluid interfaces are ubiquitous in passive soft matter. Adding activity to the interface or either fluid can dramatically change the stability of the interface. Using experiment and theory, we investigate the…