Addition Coupled Electron Transfer (ACET) and Addition Coupled Electron Coupled Proton Transfer (ACPCET)

The new types of elementary reaction in which a nucleophilic addition (A) to quinones is coupled with electron transfer (ET) and even further proton transfer (PT) are suggested herein by density functional theory calculation, which are called Addition Coupled Electron Transfer (ACET) or Addition Coupled Electron Coupled Proton Transfer (ACPCET). With a [2.2]paracyclophane-derived biquinone (1) as the substrate, the nature of nucleophilic addition onto its sp2 carbons exhibits a change from stepwise A-ET-PT to ACET-PT and further to ACPCET, in parallel with the decreased nucleophilicity of the attacking reagent. In addition, we further proposed six possible potential energy surfaces and the coupling modes between A, ET and PT, in which three have been found in this work. Quasi-classical trajectory shows that the ACET and PT event can also be dynamically concerted even for an ACET-PT mechanism.

Addition Coupled Electron Transfer (ACET) and Addition Coupled Electron Coupled Proton Transfer (ACPCET)

The new types of elementary reaction in which a nucleophilic addition (A) to quinones is coupled with electron transfer (ET) and even further proton transfer (PT) are suggested herein by density functional theory calculation, which are called Addition Coupled Electron Transfer (ACET) or Addition Coupled Electron Coupled Proton Transfer (ACPCET). With a [2.2]paracyclophane-derived biquinone (1) as the substrate, the nature of nucleophilic addition onto its sp2 carbons exhibits a change from stepwise A-ET-PT to ACET-PT and further to ACPCET, in parallel with the decreased nucleophilicity of the attacking reagent. In addition, we further proposed six possible potential energy surfaces and the coupling modes between A, ET and PT, in which three have been found in this work. Quasi-classical trajectory shows that the ACET and PT event can also be dynamically concerted even for an ACET-PT mechanism.

Analysis Of Three Layer Concentric Tube Heat Exchange Using Mathematic Modeling

A three-channel concentric pipes heat exchanger is a development or improvement of a two-channel concentric heat exchange apparatus. This study was conducted to determine the output temperature of each channel, and compare the results of theoretical calculations using mathematical modeling of experimental results conducted in the field. So that obtained difference of value between result of experiment to result of theory calculation. In this study have 3 variations of temperature data that is 50 °C, 55°C, and 60 °C with two streams namely CounterFlow and PararellFLow and discharge 2.5 l/minute, while cold fluid with 25 °C discharge 1.5 l/minute. From the above analysis it can be concluded that the temperature of the hot fluid coming out of the APK in the experiment tends to be higher than the temperature of the hot fluid coming out of the APK on theoretical calculations of mathematical modeling methods. Meanwhile, the cold cold fluid temperature coming out of the APK in experimental tends to be lower than the temperature of the cold fluid coming out of the APK on theoretical calculations of mathematical modeling methods.

A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage

Based on density functional theory calculation, we screened suitable Ti-decorated carbon-based hydrogen adsorbent structures. The adsorption characteristics and adsorption mechanism of hydrogen molecules on the adsorbent were also discussed. The results indicated that Ti-decorated double vacancy (2 × 2) graphene cells seem to be an efficient material for hydrogen storage. Ti atoms are stably embedded on the double vacancy sites above and below the graphene plane, with binding energy higher than the cohesive energy of Ti. For both sides of Ti-decorated double vacancy graphene, up to six H2 molecules can be adsorbed around each Ti atom when the adsorption energy per molecule is −0.25 eV/H2, and the gravimetric hydrogen storage capacity is 6.67 wt.%. Partial density of states (PDOS) analysis showed that orbital hybridization occurs between the d orbital of the adsorbed Ti atom and p orbital of C atom in the graphene layer, while the bonding process is not obvious during hydrogen adsorption. We expect that Ti-decorated double vacancy graphene can be considered as a potential hydrogen storage medium under ambient conditions.

Entanglement entropy and edge modes in topological string theory. Part I. Generalized entropy for closed strings

Progress in identifying the bulk microstate interpretation of the Ryu-Takayanagi formula requires understanding how to define entanglement entropy in the bulk closed string theory. Unfortunately, entanglement and Hilbert space factorization remains poorly understood in string theory. As a toy model for AdS/CFT, we study the entanglement entropy of closed strings in the topological A-model in the context of Gopakumar-Vafa duality. We will present our results in two separate papers. In this work, we consider the bulk closed string theory on the resolved conifold and give a self-consistent factorization of the closed string Hilbert space using extended TQFT methods. We incorporate our factorization map into a Frobenius algebra describing the fusion and splitting of Calabi-Yau manifolds, and find string edge modes transforming under a q-deformed surface symmetry group. We define a string theory analogue of the Hartle-Hawking state and give a canonical calculation of its entanglement entropy from the reduced density matrix. Our result matches with the geometrical replica trick calculation on the resolved conifold, as well as a dual Chern-Simons theory calculation which will appear in our next paper [1]. We find a realization of the Susskind-Uglum proposal identifying the entanglement entropy of closed strings with the thermal entropy of open strings ending on entanglement branes. We also comment on the BPS microstate counting of the entanglement entropy. Finally we relate the nonlocal aspects of our factorization map to analogous phenomenon recently found in JT gravity.