Related papers: Force Field-Agnostic Phase Classification of Zeoli…
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
In this paper, we study a new class of zipper fractal interpolation functions (ZFIFs) constructed using a zipper hidden variable iterated function system (ZHVIFS). ZFIFs have more diverse shape than usual fractal interpolation functions,…
Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…
In the present work, we employ broadband dielectric spectroscopy to study the molecular dynamics of the prototypical glass former glycerol confined in two microporous zeolitic imidazolate frameworks (ZIF-8 and ZIF-11) with well-defined pore…
We study a stacked triangular lattice Ising model with both intra- and inter-plane antiferromagnetic interactions in a field, by Monte Carlo simulation. We find only one phase transition from a paramagnetic to a partially disordered phase,…
The computational discovery and design of zeolites is a crucial part of the chemical industry. Finding highly accurate while computationally feasible protocol for identification of hypothetical zeolites that could be targeted experimentally…
Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able to cover the entire periodic table. We present an invariant…
We study thermodynamic properties of an antiferromagnetic Ising model on the inverse perovskite lattice by using Monte Carlo simulations. The lattice structure is composed of corner-sharing octahedra and contains three-dimensional…
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $\delta$ phase competes with the photoactive perovskite…
Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that combines attributes of both offline and…
An asymmetrical 2D Ising model with a zigzag surface, created by diagonally cutting a regular square lattice, has been developed to investigate the thermodynamics and phase transitions on surface by the methodology of recursive lattice,…
We have parameterized a reactive force field (ReaxFF) for lithium aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates, and aluminates, as well as of…
We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…
Deep generative models have been successfully applied to Zero-Shot Learning (ZSL) recently. However, the underlying drawbacks of GANs and VAEs (e.g., the hardness of training with ZSL-oriented regularizers and the limited generation…
The numerous combinations of cations and anions turn out possible to produce ionic liquids with fine-tuned properties once the correlation with the molecular structure is known. In this sense, computer simulations are useful tools to…
Lithium fluoride (LiF) is a critical component for stabilizing lithium metal anode and high-voltage cathodes towards the next-generation high-energy-density lithium batteries. Recent modeling study reported the formation of wurtzite LiF…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
We develop a sub-lattice phase-field model of Hf1-xZrxO2 incorporating zirconium (Zr) concentration (x)-dependence. Our framework expands the time-dependent Ginzburg-Landau (TDGL) equation to the sub-lattice level and incorporates…
In synthetic antiferromagnets (SAFs) the combination of antiferromagnetic order and synthesis using conventional sputtering techniques is combined to produce systems that are advantageous for spintronics applications. Here we present the…