Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

<p>With the intent to search for new unexplored potential inhibitors – a series of newly synthesized NanoCars possessing a permanent dipole moment that makes them able for a controlled surface movements (by electric field gradient from a scanning probe microscopy tip) are ab initio explored as corrosion inhibitors. The adsorption of the NanoCars onto Fe (1 1 0) surface was assessed using Density Functional Theory (DFT), Monte Carlo simulation (MC), Molecular Dynamics simulation (MD). The acquired results offered molecular level details in relation to the adsorption ability, adsorption centers, geometry and adsorption energetics of NanoCars onto the Fe(1 1 0) interface. </p>

Ab Inito Exploration of Nanocars as Potential Corrosion Inhibitors

<p>With the intent to search for new unexplored potential inhibitors – a series of newly synthesized NanoCars possessing a permanent dipole moment that makes them able for a controlled surface movements (by electric field gradient from a scanning probe microscopy tip) are ab initio explored as corrosion inhibitors. The adsorption of the NanoCars onto Fe (1 1 0) surface was assessed using Density Functional Theory (DFT), Monte Carlo simulation (MC), Molecular Dynamics simulation (MD). The acquired results offered molecular level details in relation to the adsorption ability, adsorption centers, geometry and adsorption energetics of NanoCars onto the Fe(1 1 0) interface. </p>

LEGALITY OF “BORROW ME CREDIT” SERVICES OFFERED BY TELECOMMUNICATION COMPANIES: A SHARI’AH PERSPECTIVE

Telecommunication service providers are known to provide various benefits for airtime packages. Different packages have been introduced in order to satisfy consumer needs. The nexus between service providers and consumers are guided by terms and conditions. Under Islamic law, any condition stipulated by the parties, which involves riba is rejected ab inito and renders the transaction voidable. Therefore, this article seeks to examine the Airtime Credit Service by service providers such as extra time package known as ‘borrow me credit’ in order to determine whether it is a Shariah-compliant transaction or otherwise. The study adopts doctrinal legal research by using primary and secondary sources of Islamic law such as Qur’an, Sunnah. The study also relies on textbook, journals, and service providers’ websites. The study reveals that the use of the word ‘borrow’ in the package has triggered polemical discourse among the Islamic financial jurists. The study reveals that, although the word ‘borrow’ is used, the intention of service providers is to sell the airtime on credit sale. The article clarifies the juristic discourse of the sale based on Islamic law of contract. It recommends some clarifications on the form and structure of the sale and concludes that it is allowed for Muslims to buy airtime through the package.

First principles study of the high temperature partition function and heat capacity of the OH − anion

First principles study of the partition function and heat capacity of OH − anion is conducted at high temperatures (2000K-10,000K). Firstly, with the quantum chemical ab inito methods (RASSCF with CASPT2 correction) were used to cal- culate potential energy curves of the ground and excited electronic states; the energy points were fitted to analytical representation of the curves. Secondly, the statistical thermodynamics calculations with the classical method with the quantum Wigner-Kirkwood correction were performed to obtain partition func- tion and heat capacity. Thermochemical tables and datasets usually give quantities up to 6000K (sometimes even more) and often are not reliable at the highest temperatures, it is shown that in particular electronic excited states could be missing. Parti- tion function is compared with the only available Barklem and Collet dataset. Discrepancies between heat capacity data (given in NIST-JANAF and Burcat databases) are pointed out - the inclusion of excited electronic states is crucial.

An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems

The paper describes a modification to the generalized energy-based fragmentation (GEBF) method that uses a machine fitted potential energy surface for the subsytems instead of ab initio calculation, in order to speed up the calculations. An on-the-fly active learning is used to construct vaious kind of subsystems force field automatically. Our method can bpyss over 99% of the QM calculations during the ab inito molecular dynamics.

An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems

The paper describes a modification to the generalized energy-based fragmentation (GEBF) method that uses a machine fitted potential energy surface for the subsytems instead of ab initio calculation, in order to speed up the calculations. An on-the-fly active learning is used to construct vaious kind of subsystems force field automatically. Our method can bpyss over 99% of the QM calculations during the ab inito molecular dynamics.

Tunable Thermal Transport Characteristics of Nanocomposites

We present a study of tunable thermal transport characteristics of nanocomposites by employing a combination of a full-scale semi-ab inito approach and a generalised and extended modification of the effective medium theory. Investigations are made for planar superlattices (PSLs) and nanodot superlattices (NDSLs) constructed from isotropic conductivity covalent materials Si and Ge, and NDSLs constructed from anisotropic conductivity covalent-van der Waals materials MoS 2 and WS 2 . It is found that difference in the conductivities of individual materials, period size, volume fraction of insertion, and atomic-level interface quality are the four main parameters to control phonon transport in nanocomposite structures. It is argued that the relative importance of these parameters is system dependent. The equal-layer thickness Si/Ge PSL shows a minimum in the room temperature conductivity for the period size of around 4 nm, and with a moderate amount of interface mass smudging this value lies below the conductivity of SiGe alloy.