Related papers: Decomposition of formic acid
We briefly compare the structure of two classes of popular models used to describe poro- and chemo- mechanics wherein a fluid phase is transported within a solid phase. The multiplicative deformation decomposition has been successfully used…
We study the behavior of Stanley decompositions and of pretty clean filtrations under reduction modulo a regular element.
A mathematical relation between elements of one- and multi-dimensional discrete Fourier transforms (DFT) is found. A method of analysing the multi-dimensional data by their single one-dimensional (1-D) DFT is offered. An experiment of…
Chemical functionalization is an effective means to tune electronic and crystal structure of two-dimensional material, which may be crucial for moder microelectronics industry. Based on the first-principle calculation and an iterative…
Under heating, $\alpha$-AlF$_3$ undergoes a structural phase transition from rhombohedral to cubic at temperature $T$ around 730 K. The density functional method is used to examine the $T$=0 energy surface in the structural parameter space,…
The fractionation of isotopes of natural Ar near the condensation (Tc) and freezing point has been studied using mass spectrometry (MS), numerical modeling and density functional theory. The heat of formation of 0.30, 0.52 and 0.70 kJ per…
Ferroelectric field-effect transistors (FE-FETs) consisting of tunable dielectric layers are utilized to investigate interfacial transport processes. Large changes in the dielectric constant as a function of temperature are observed in…
Carbon, the fourth most abundant element in the Universe forms a metallic fluid with transient covalent bonds on melting. Its liquid-liquid phase transitions, intensely sought using simulations had been elusive. Here we use density…
Thin films have found a wide variety of applications because of the substantial improvement in their properties as compared to bulk metals. Metal oxide thin films are increasingly being used in various fields and are especially important in…
We address the study of the thermodynamics of a crystalline solid by applying q-deformed algebras. We based part of our study by considering both Einstein and Debye models. We have mainly explored the q-deformed thermal and electric…
When solid-state redox-driven phase transformations are associated with mass loss, vacancies are produced that develop into pores. These pores can influence the kinetics of certain redox and phase transformation steps. We investigated the…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
In this paper we perform a Quantal Density Functional Theory (Q-DFT) study of the Hydrogen molecule in its ground state.
The thermalisation of a strongly-coupled plasma is studied through the AdS/CFT correspondence. The system starts behaving as in viscous hydrodynamics shortly after the end of the perturbation. Local and nonlocal probes are used to…
We use the multifractal detrended fluctuation analysis (MF-DFA) to study the electrical discharge current fluctuations in plasma and show that it has multifractal properties and behaves as a weak anti-correlated process. Comparison of the…
This work establishes a protocol to study via Molecular Dynamics simulation the degradation of Per-and Polyfluoroalkyl Substances (PFAS) in water by hydroxyl radical. To achieve this, molecular dynamics simulations are carried out, using…
This review deals with the kinetic and thermodynamic fragility of bulk metallic glass forming liquids. The experimental methods to determine the kinetic fragility, relaxation behavior and thermodynamic functions of undercooled metallic…
Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…