On Fault-Tolerant Partition Dimension of Homogeneous Caterpillar Graphs

Metric-related parameters in graph theory have several applications in robotics, navigation, and chemical strata. An important such parameter is the partition dimension of graphs that plays an important role in engineering, computer science, and chemistry. In the context of chemical and pharmaceutical engineering, these parameters are used for unique representation of chemical compounds and their structural analysis. The structure of benzenoid hydrocarbon molecules is represented in the form of caterpillar trees and studied for various attributes including UV absorption spectrum, molecular susceptibility, anisotropy, and heat of atomization. Several classes of trees have been studied for partition dimension; however, in this regard, the advanced variant, the fault-tolerant partition dimension, remains to be explored. In this paper, we computed fault-tolerant partition dimension for homogeneous caterpillars C p ; 1 , C p ; 2 , and C p ; 3 for p ≥ 5 , p ≥ 3 , and p ≥ 4 , respectively, and it is found to be constant. Further numerical examples and an application are furnished to elaborate the accuracy and significance of the work.

Photo-Driven Reduction of Carbon Dioxide: A Sustainable Approach Towards Achieving Carbon Neutrality Goal

The photo-driven reduction of carbon dioxide (CO2) into green and valuable solar fuels could be a promising solution to simultaneously address energy- and environmental-related problems. This approach could play an integral role in achieving a sustainable energy economy by closing the carbon cycle and allowing the storage and transportation of intermittent solar energy within the chemical bonds of hydrocarbon molecules. This Perspective discusses the latest technological advancements in photo-driven CO2 conversion via various pathways, namely photocatalysis, photoelectrocatalysis and photovoltaic-integrated systems. In addition to providing an outlook on unresolved issues concerning the said technologies, this Perspective also spotlights new trends and strategies in the structural engineering of materials to meet the demands for prominent CO2 photoreduction activity as well as spearhead the ground-breaking advances in the field that lead to the translation of CO2 photo-driven technologies from the laboratory to industrial-scale applications.

Monovalent lanthanide(I) in borozene complexes

Lanthanide (Ln) elements are generally found in the oxidation state +II or +III, and a few examples of +IV and +V compounds have also been reported. In contrast, monovalent Ln(+I) complexes remain scarce. Here we combine photoelectron spectroscopy and theoretical calculations to study Ln-doped octa-boron clusters (LnB8−, Ln = La, Pr, Tb, Tm, Yb) with the rare +I oxidation state. The global minimum of the LnB8− species changes from Cs to C7v symmetry accompanied by an oxidation-state change from +III to +I from the early to late lanthanides. All the C7v-LnB8− clusters can be viewed as a monovalent Ln(I) coordinated by a η8-B82− doubly aromatic ligand. The B73−, B82−, and B9− series of aromatic boron clusters are analogous to the classical aromatic hydrocarbon molecules, C5H5−, C6H6, and C7H7+, respectively, with similar trends of size and charge state and they are named collectively as “borozenes”. Lanthanides with variable oxidation states and magnetic properties may be formed with different borozenes.

Phase Behavior and Composition Distribution of Multiphase Hydrocarbon Binary Mixtures in Heterogeneous Nanopores: A Molecular Dynamics Simulation Study

In this study, molecular dynamics (MD) simulation is used to investigate the phase behavior and composition distribution of an ethane/heptane binary mixture in heterogeneous oil-wet graphite nanopores with pore size distribution. The pore network system consists of two different setups of connected bulk and a 5-nm pore in the middle; and the bulk connected to 5-nm and 2-nm pores. Our results show that nanopore confinement influences the phase equilibrium of the multicomponent hydrocarbon mixtures and this effect is stronger for smaller pores. We recognized multiple adsorbed layers of hydrocarbon molecules near the pore surface. However, for smaller pores, adsorption is dominant so that, for the 2-nm pore, most of the hydrocarbon molecules are in the adsorbed phase. The MD simulation results revealed that the overall composition of the hydrocarbon mixture is a function of pore size. This has major implications for macro-scale unconventional reservoir simulation, as it suggests that heterogenous shale nanopores would host fluids with different compositions depending on the pore size. The results of this paper suggest that modifications should be made to the calculation of overall composition of reservoir fluids in shale nanopores, as using only one overall composition for the entire heterogenous reservoir can result in significant error in recovery estimations.

Flow of long chain hydrocarbons through carbon nanotubes (CNTs)

The pressure-driven flow of long-chain hydrocarbons in nanosized pores is important in energy, environmental, biological, and pharmaceutical applications. This paper examines the flow of hexane, heptane, and decane in carbon nanotubes (CNTs) of pore diameters 1–8 nm using molecular dynamic simulations. Enhancement of water flow in CNTs in comparison to rates predicted by continuum models has been well established in the literature. Our work was intended to observe if molecular dynamic simulations of hydrocarbon flow in CNTs produced similar enhancements. We used the OPLS-AA force field to simulate the hydrocarbons and the CNTs. Our simulations predicted the bulk densities of the hydrocarbons to be within 3% of the literature values. Molecular sizes and shapes of the hydrocarbon molecules compared to the pore size create interesting density patterns for smaller sized CNTs. We observed moderate flow enhancements for all the hydrocarbons (1–100) flowing through small-sized CNTs. For very small CNTs the larger hydrocarbons were forced to flow in a cork-screw fashion. As a result of this flow orientation, the larger molecules flowed as effectively (similar enhancements) as the smaller hydrocarbons.

Reversible hydrogenation restores defected graphene to graphene

Graphene as a two-dimensional material is prone to hydrocarbon contaminations, which can significantly alter its intrinsic electrical properties. Herein, we implement a facile hydrogenation-dehydrogenation strategy to remove hydrocarbon contaminations and preserve the excellent transport properties of monolayer graphene. Using electron microscopy we quantitatively characterized the improved cleanness of hydrogenated graphene compared to untreated samples. In situ spectroscopic investigations revealed that the hydrogenation treatment promoted the adsorption ofytyt water at the graphene surface, resulting in a protective layer against the re-deposition of hydrocarbon molecules. Additionally, the further dehydrogenation of hydrogenated graphene rendered a more pristine-like basal plane with improved carrier mobility compared to untreated pristine graphene. Our findings provide a practical post-growth cleaning protocol for graphene with maintained surface cleanness and lattice integrity to systematically carry a range of surface chemistry in the form of a well-performing and reproducible transistor.