相关论文: Development of physics-based compositional paramet…

Activity coefficients, which are a measure of the non-ideality of liquid mixtures, are a key property in chemical engineering with relevance to modeling chemical and phase equilibria as well as transport processes. Although experimental…

We suggest a new approach for analyzing spatial anisotropy of acoustooptic figure of merit (AOFM). The relations for the effective elastooptic coefficients and the AOFM are derived for all possible types of acoustooptic (AO) interactions in…

There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching,…

We present a novel formalism to characterize elastic heterogeneities in amorphous solids. In particular, we derive high-order strain-energy expansions for pairwise energies under athermal quasistatic dynamics. We then use the presented…

Using a recently developed technique to estimate the equilibrium free energy of glassy materials, we explore if equilibrium simulation methods can be used to estimate the solubility of amorphous solids. As an illustration, we compute the…

Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…

Amorphous silica (a-SiO2) exhibits unique thermo-mechanical behaviors that set it apart from other glasses. However, there is still limited understanding of how this mechanical behavior is related to the atomic structure and to the…

We employed molecular dynamics simulations to explore comparatively the thermo-mechanical behavior of two glass materials-an oxide silica glass (SiO2) and a binary Cu-Zr-based metallic alloy (Cu50Zr50)-during shear and elongation…

The efforts associated with parametrization of continuum-based models for crystal plasticity are a significant obstacle for the routine use of these models in materials science and engineering. While phenomenological constitutive…

Using the orbitals generated by the van Leeuwen-Baerends potential, we calculate frequency dependent response properties of noble gas atoms of He, Ne and Ar and alkaline earth atoms Be and Mg, with particlar emphasis on their nonlinear…

The nature of defects in amorphous materials, analogous to vacancies and dislocations in crystals, remains elusive. Here we explore their nature in a three-dimensional microscopic model glass-former which describes granular, colloidal,…

Critical dynamics in various glass models including those described by mode coupling theory is described by scale-invariant dynamical equations with a single non-universal quantity, i.e. the so-called parameter exponent that determines all…

As a step toward analyzing second-harmonic generation (SHG) from crystalline Si nanospheres in glass, we develop an anisotropic bond model (ABM) that expresses SHG in terms of physically meaningful parameters and provides a detailed…

The existence of multiple amorphous states, or polyamorphism, remains one of the most debated phenomena in disordered matter, particularly regarding its microscopic origin and impact on glassy dynamics. Profiting of the enhanced data…

The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase field crystal free…

For amorphous solids, it has been intensely debated whether the traditional view on solids, in terms of the ground state and harmonic low energy excitations on top of it, such as phonons, is still valid. Recent theoretical developments of…

There is a lack of scalable quantitative measures of reactivity for functional groups in organic chemistry. Measuring reactivity experimentally is costly and time-consuming and does not scale to the astronomical size of chemical space. In…

We present a laboratory study of silicate glasses of astrophysically relevant compositions including olivines, pyroxenes and melilites. With emphasis on the classic Si-O stretching feature near 10 microns, we compare infrared spectra of our…

Phononic materials (PMs) are periodic media that exhibit novel elastodynamic responses. While PMs have made progress in vibration-mitigation applications, recent studies have demonstrated the potential of PMs to passively and adaptively…

We monitor the transformation of a liquid into an amorphous solid in simulations of a glass forming liquid by measuring the variation of a structural order parameter with either changing temperature or potential energy to establish the…