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A robust, simple and fast procedure for the calculation of uncertainties in static relative permittivity (ε s ) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded statist...

Prior validation against well-documented benchmark experiments is essential for establishing a reliable computational foundation for liquefied natural gas (LNG) vapor dispersion simulations in safety assessments and haza...

Abstract This study develops and analyzes a Caputo fractional-order SEIHRD model to investigate the transmission dynamics and control of Ebola virus disease. The model ensures positivity, boundedness, and invariance of f...

In this paper, we calculate solvation free energies of several compounds in ionic liquids. These free energies are used to compute properties such as Henry's law constants and activity coefficients, generally required in...

The transport industry has recently shown significant interest in unmanned surface vehicles (USVs), specifically for port and inland waterway transport. These systems can improve operational efficiency and safety, which ...

The effect of diffuser-enhanced flow on the energy extraction performance of hydrokinetic turbines is widely reported in the literature. In this context, this work combines automatic scripting for geometry construction a...

Abstract Excitons play a crucial role in optical properties of two-dimensional materials. While significant progress has been made in understanding exciton dynamics on femtosecond timescales, the microscopic details of t...

Nonlinear response conception in rotating machinery, particularly in systems with squeeze film dampers (SFDs), pose significant challenges for established time-domain numerical methods due to bifurcations and critical po...

"Data-driven simulation of pedestrian dynamics is an incipient and promising approach for building reliable microscopic pedestrian models. We propose a methodology based on generalized regression neural networks, which d...

"Data-driven simulation of pedestrian dynamics is an incipient and promising approach for building reliable microscopic pedestrian models. We propose a methodology based on generalized regression neural networks, which d...

Underwater gas pipelines are vital for energy transportation but are often subjected to harsh environments, and any leakage can have significant environmental consequences. Substantial underestimation of gas plume format...

Abstract Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-qua...

This work presents and validates a direct analytical methodology for the parametric hydrodynamic design of Pelton rotors. The proposed approach combines a one-dimensional theoretical framework for defining global geometr...

The competition, especially for light, is a fundamental determinant of the structure and composition of a forest. Large-scale forest models must balance real-world complexity with computational demand and poorly constrai...

O modelo SYMFOR foi utilizado para simular os processos ecológicos de crescimento, mortalidade e recrutamento e o manejo de uma floresta de terra firme na Amazônia Oriental. Na simulação foram utilizadas todas as ár...

The stress-strain response of pristine monolayer graphene under uniaxial loading/unloading over a more extensive size range (100 nm×100 nm) is studied by molecular dynamics simulations, which proves that graphene is p...

Abstract Industrial emissions are significant contributors to global air pollution, particularly with respect to PM2.5 and CO2 emissions. It remains one of the most pressing environmental challenges globally, driven larg...

Abstract We simulated the dynamics of a group of 10 nephrons supplied from an arterial network and subjected to acute increases in blood pressure. Arterial lengths and topology were based on measurements of a vascular ca...

Underwater radiated noise (URN) from submarine propulsors requires reliable flow prediction as a prerequisite for cavitation and acoustic analyses. This study validates a computational fluid dynamics (CFD) workflow to pr...

Traditional rice varieties are known to exhibit anti-oxidant, anti-inflammatory, anti-diabetic, anti-cancer, and cardioprotective properties due to their nutritional profile and diverse phytochemical composition. The pre...

Reactive oxygen species (ROS, ·OH, ·OOH, and O₂) are ubiquitous in urban environments and may significantly accelerate asphalt pavement aging, yet their interactions with asphalt components remain poorly understood. ...

Type 2 diabetes mellitus (T2DM) is characterized by chronic metabolic dysfunction and low-grade inflammation. This study aimed to identify inflammation-associated molecular targets in T2DM and to computationally evaluate...

Abstract In current research on deflector jet servo valves, the receiver pressure estimated using traditional two-dimensional simulation and theoretical calculation is always lower than the experimental data; therefore, ...

Ferrochelatases catalyze the insertion of ferrous iron into the porphyrin during the heme b biosynthesis pathway, which is fundamental for both prokaryotes and eukaryotes. Interestingly, in the active site of ferrochelat...