AI Article Synopsis
- Molecular dynamics is crucial for studying tensile stress in nanomaterials, but many studies lack detailed information on thermostat and barostat damping parameters.
- The paper demonstrates how the integration of barostat affects system dynamics during uniaxial tests using the Nosé-Hoover scheme by examining three different material systems: 2D graphene, 3D continuous aluminum, and 3D discontinuous polyvinyl alcohol.
- High barostat damping parameters in isobaric-isothermal (NPT) simulations show a close correlation with isochoric-isothermal (NVT) methods, indicating that small changes in damping parameters can significantly impact stress responses, particularly increasing triaxial strain levels.
Article Abstract
Molecular dynamics is a popular method for evaluating the tensile stress behaviors of many nanomaterials; however, few manuscripts include their thermostat and barostat damping parameters along with their methods. Here, we illustrate the demonstrable effect that barostat integration has on system dynamics during uniaxial testing under a Nosé-Hoover scheme. Three systems are tested: a 2D graphene sheet, a 3D continuous aluminum volume, and a 3D discontinuous polyvinyl alcohol volume. Isobaric-isothermal (NPT) and isochoric-isothermal (NVT) integration methods are intrinsically related, with high NPT barostat damping parameters converging on the NVT system. As a result, slight variations in barostat damping parameters may elicit different stress responses with higher damping parameters directly linked to increased levels of triaxial strain.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jctc.4c01190 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
The effect of steering axis inclination on the dynamic stability of vehicles with an articulated steering.
Sci Rep
January 2025
Faculty of Mechanical Engineering, Wroclaw University of Science and Technology, K61 Łukasiewicza 7/9, Wrocław, 50-370, Poland.
The phenomenon of snaking of vehicles can be caused by many factors. It results from the loss of the vehicle's straight-line direction of motion, which is intended by the driver. In this situation, for single-mass vehicles (like automobiles), special systems (braking) are activated, aiming to return the vehicle to the direction intended by the driver.
View Article and Find Full Text PDFNosé-Hoover Integrators at-a-Glance: Barostat Integration Has a Demonstrable Effect on Uniaxial Tension Results of Solid Materials.
J Chem Theory Comput
January 2025
Mechanical and Industrial Engineering Department, Northeastern University, Boston, Massachusetts 02115, United States.
Article Synopsis
- Molecular dynamics is crucial for studying tensile stress in nanomaterials, but many studies lack detailed information on thermostat and barostat damping parameters.
- The paper demonstrates how the integration of barostat affects system dynamics during uniaxial tests using the Nosé-Hoover scheme by examining three different material systems: 2D graphene, 3D continuous aluminum, and 3D discontinuous polyvinyl alcohol.
- High barostat damping parameters in isobaric-isothermal (NPT) simulations show a close correlation with isochoric-isothermal (NVT) methods, indicating that small changes in damping parameters can significantly impact stress responses, particularly increasing triaxial strain levels.
Asymptotic convergence for the dynamics of a Duffing-like oscillator under scaling analyses.
Chaos
January 2025
IGCE-Physics Department, São Paulo State University (UNESP), 13506-900 Rio Claro, SP, Brazil.
The dynamics of the convergence for the stationary state considering a Duffing-like equation are investigated. The driven potential for these dynamics is supplied by a damped forced oscillator that has a piecewise linear function. Fixed points and their basins of attraction were identified and measured.
View Article and Find Full Text PDFDouble diffusive MHD stagnation point flow of second grade fluid in non-Darcy porous media under radiation effects.
Sci Rep
January 2025
Department of Mechanical Engineering, College of Engineering, University of Ha'il, 81451, Ha'il City, Saudi Arabia.
Non-Newtonian fluids are also widely used in a variety of scientific, engineering, and industrial domains, including the petroleum sector and polymer technologies. They are vital in the development of drag-reducing agents, damping and braking systems, food manufacturing, personal protective equipment, and the printing industry. Fluid movement and transport via porous materials draw a lot of attention; they are important in science and technology.
View Article and Find Full Text PDFBrock's approaching zero method improved as approaching fixed point frequency to solve optimum damping ratio of dynamic vibration absorber in machine tools and experimental confirmation.
PLoS One
December 2024
College of Mechanical and Power Engineering, China Three Gorges University, Yichang, Hubei, The People's Republic of China.
The design parameters of the dynamic vibration absorber significantly affect the motion performance of the main vibration system. The Brock's approaching zero method was improved as approaching the fixed point frequency method. A general method of obtaining the explicit exact solution to the optimum damping ratio was presented to improve the accuracy of calculating the dynamic vibration absorber's optimum parameter.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!