The H-1 and C-13 chemical shifts of 5-5 lignin model dimers : An evaluation of DFT functionals

The calculations of H-1 and C-13 NMR chemical shifts were performed on three 5-5 lignin dimers, prominent substructures in softwood lignins, to compare with experimental data. Initially, 10 DFT functionals (B3LYP, B3PW91, BPV86, CAM-B3LYP, HCTH, HSEH1PBE, mPW1PW91, PBEPBE, TPSSTPSS, and omega B97XD) combined with the gage-including atomic orbital (GIAO) method and basic set 6-31G(d,p) were tested on 3,3'-(6,6'-dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-diyl)dipropionic acid (1), efficiently synthesized from ferulic acid. HSEH1PBE, mPW1PW91, and omega B97XD were found to be the three best performing functionals with strong correlations (r(2) >= 0.9988) and low errors (CMAEsPeer reviewe

A note on dissipative particle dynamics (DPD) modelling of simple fluids

In this paper, we show that a Dissipative Particle Dynamics (DPD) model of a viscous Newtonian fluid may actually produce a linear viscoelastic fluid. We demonstrate that a single set of DPD particles can be used to model a linear viscoelastic fluid with its physical parameters, namely the dynamical viscosity and the relaxation time in its memory kernel, determined from the DPD system at equilibrium. The emphasis of this study is placed on (i) the estimation of the linear viscoelastic effect from the standard parameter choice; and (ii) the investigation of the dependence of the DPD transport properties on the length and time scales, which are introduced from the physical phenomenon under examination. Transverse-current auto-correlation functions (TCAF) in Fourier space are employed to study the effects of the length scale, while analytic expressions of the shear stress in a simple small amplitude oscillatory shear flow are utilised to study the effects of the time scale. A direct mechanism for imposing the particle diffusion time and fluid viscosity in the hydrodynamic limit on the DPD system is also proposed

An inverse problem by boundary element method

Boundary Element Methods (BEM) have been established as useful and powerful tools in a wide range of engineering applications, e.g. Brebbia et al. In this paper, we report a particular three dimensional implementation of a direct boundary integral equation (BIE) formulation and its application to numerical simulations of practical polymer processing operations. In particular, we will focus on the application of the present boundary element technology to simulate an inverse problem in plastics processing.by extrusion. The task is to design profile extrusion dies for plastics. The problem is highly non-linear due to material viscoelastic behaviours as well as unknown free surface conditions. As an example, the technique is shown to be effective in obtaining the die profiles corresponding to a square viscoelastic extrudate under different processing conditions. To further illustrate the capability of the method, examples of other non-trivial extrudate profiles and processing conditions are also given

Energy harvesting-based spectrum access with incremental cooperation, relay selection and hardware noises

In this paper, we propose an energy harvesting (EH)-based spectrum access model in cognitive radio (CR) network. In the proposed scheme, one of available secondary transmitters (STs) helps a primary transmitter (PT) forward primary signals to a primary receiver (PR). Via the cooperation, the selected ST finds opportunities to access licensed bands to transmit secondary signals to its intended secondary receiver (SR). Secondary users are assumed to be mobile, hence, optimization of energy consumption for these users is interested. The EH STs have to harvest energy from the PT's radio-frequency (RF) signals to serve the PTPR communication as well as to transmit their signals. The proposed scheme employs incremental relaying technique in which the PR only requires the assistance from the STs when the transmission between PT and PR is not successful. Moreover, we also investigate impact of hardware impairments on performance of the primary and secondary networks. For performance evaluation, we derive exact and lower-bound expressions of outage probability (OP) over Rayleigh fading channel. Monte-Carlo simulations are performed to verify the theoretical results. The results present that the outage performance of both networks can be enhanced by increasing the number of the ST-SR pairs. In addition, the outage performance of both primary and secondary networks is severely degraded with the increasing of hardware impairment level. It is also shown that fraction of time used for EH and positions of the secondary users significantly impact on the system performance.Web of Science26125024

Application of AHP algorithm on power distribution of load shedding in island microgrid

This paper proposes a method of load shedding in a microgrid system operated in an Island Mode, which is disconnected with the main power grid and balanced loss of the electrical power. This proposed method calculates the minimum value of the shed power with reference to renewable energy sources such as wind power generator, solar energy and the ability to control the frequency of the generator to restore the frequency to the allowable range and reduce the amount of load that needs to be shed. Computing the load importance factor (LIF) using AHP algorithm supports to determine the order of which load to be shed. The damaged outcome of load shedding, thus, will be noticeably reduced. The experimental results of this proposed method is demonstrated by simulating on IEEE 16-Bus microgrid system with six power sources

UIT-Saviors at MEDVQA-GI 2023: Improving Multimodal Learning with Image Enhancement for Gastrointestinal Visual Question Answering

In recent years, artificial intelligence has played an important role in medicine and disease diagnosis, with many applications to be mentioned, one of which is Medical Visual Question Answering (MedVQA). By combining computer vision and natural language processing, MedVQA systems can assist experts in extracting relevant information from medical image based on a given question and providing precise diagnostic answers. The ImageCLEFmed-MEDVQA-GI-2023 challenge carried out visual question answering task in the gastrointestinal domain, which includes gastroscopy and colonoscopy images. Our team approached Task 1 of the challenge by proposing a multimodal learning method with image enhancement to improve the VQA performance on gastrointestinal images. The multimodal architecture is set up with BERT encoder and different pre-trained vision models based on convolutional neural network (CNN) and Transformer architecture for features extraction from question and endoscopy image. The result of this study highlights the dominance of Transformer-based vision models over the CNNs and demonstrates the effectiveness of the image enhancement process, with six out of the eight vision models achieving better F1-Score. Our best method, which takes advantages of BERT+BEiT fusion and image enhancement, achieves up to 87.25% accuracy and 91.85% F1-Score on the development test set, while also producing good result on the private test set with accuracy of 82.01%.Comment: ImageCLEF2023 published version: https://ceur-ws.org/Vol-3497/paper-129.pd

A simple polynomial-time randomized distributed algorithm for connected row convex constraints

In this paper, we describe a simple randomized algorithm that runs in polynomial time and solves connected row convex (CRC) constraints in distributed settings. CRC constraints generalize many known tractable classes of constraints like 2-SAT and implicational constraints. They can model problems in many domains including temporal reasoning and geometric reasoning; and generally speaking, play the role of “Gaussians” in the logical world. Our simple randomized algorithm for solving them in distributed settings, therefore, has a number of important applications. We support our claims through empirical results. We also generalize our algorithm to tractable classes of tree convex constraints