Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Propagation of Uncertainty from Systematic Error01:10

Propagation of Uncertainty from Systematic Error

1.2K
The atomic mass of an element varies due to the relative ratio of its isotopes. A sample's relative proportion of oxygen isotopes influences its average atomic mass. For instance, if we were to measure the atomic mass of oxygen from a sample, the mass would be a weighted average of the isotopic masses of oxygen in that sample. Since a single sample is not likely to perfectly reflect the true atomic mass of oxygen for all the molecules of oxygen on Earth, the mass we obtain from this...
1.2K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

56.4K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
56.4K
The Uncertainty Principle04:08

The Uncertainty Principle

31.2K
Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
31.2K
Molecular Models02:00

Molecular Models

43.4K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
43.4K
Mechanistic Models: Overview of Compartment Models01:21

Mechanistic Models: Overview of Compartment Models

334
Mechanistic models, a category encompassing both physiological and compartmental modeling, differ from empirical models' approaches to incorporating known factors about the systems being modeled. Empirical models describe data with minimal assumptions, while mechanistic models aim to provide a robust description of available data by specifying assumptions and integrating known factors about the system. Compartmental analysis is a key example of a mechanistic model in pharmacokinetics and...
334
Metallic Solids02:37

Metallic Solids

20.4K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
20.4K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Atomistic Insights into Conformations and Solvation Dynamics of Amylose, Dextran, and Pullulan Using Three Force Fields.

The journal of physical chemistry. B·2026
Same author

Structure-Activity Relationships for Ethanol Dehydrogenation to Acetaldehyde by Silica-Supported Zinc Oxide Catalysts.

ACS catalysis·2025
Same author

Stereochemistry Drives the Macromolecular Conformation and Biological Activity of Glycopolymers.

ACS central science·2025
Same author

Development of Transferable Coarse-Grained Lipid Models with Optimized Structural and Elastic Membrane Properties.

Journal of chemical theory and computation·2025
Same author

Photoactivated Multivariate Metal-Organic Frameworks for On-Demand Drug Release: The Role of Host-Guest Interactions.

Journal of the American Chemical Society·2025
Same author

Dislocation Transformations at the Common 30°〈0001〉 Grain Boundaries During Plastic Deformation in Magnesium.

Nanomaterials (Basel, Switzerland)·2025
Same journal

Complementing Onsager's Conductivity Theory by Grotthuss Mechanism Mitigation via Ion-Induced Depletion of Hydrogen-Bond-Donating Water.

Journal of chemical theory and computation·2026
Same journal

Microscopic Stress in Biomembranes: A Perspective on Key Concepts, Methods, and Applications.

Journal of chemical theory and computation·2026
Same journal

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.

Journal of chemical theory and computation·2026
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Jan 9, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K

Development and Bayesian Uncertainty Quantification of Coarse-Grained Models of Metals Based on Embedded Atom Method

Abhishek T Sose1, Troy Gustke1, Karteek K Bejagam1

  • 1Department of Chemical Engineering, Virginia Tech, Blacksburg, Virginia 24060, United States.

Journal of Chemical Theory and Computation
|December 5, 2025
PubMed
Summary
This summary is machine-generated.

We developed coarse-grained embedded atom method (CG EAM) potentials for FCC metals. This approach accurately models material properties and quantifies uncertainties, enabling reliable material design.

More Related Videos

Stability and Structure of Bat Major Histocompatibility Complex Class I with Heterologous β2-Microglobulin
11:17

Stability and Structure of Bat Major Histocompatibility Complex Class I with Heterologous β2-Microglobulin

Published on: March 10, 2021

6.8K
Determining the Mechanical Strength of Ultra-Fine-Grained Metals
05:04

Determining the Mechanical Strength of Ultra-Fine-Grained Metals

Published on: November 22, 2021

2.6K

Related Experiment Videos

Last Updated: Jan 9, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K
Stability and Structure of Bat Major Histocompatibility Complex Class I with Heterologous β2-Microglobulin
11:17

Stability and Structure of Bat Major Histocompatibility Complex Class I with Heterologous β2-Microglobulin

Published on: March 10, 2021

6.8K
Determining the Mechanical Strength of Ultra-Fine-Grained Metals
05:04

Determining the Mechanical Strength of Ultra-Fine-Grained Metals

Published on: November 22, 2021

2.6K

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Coarse-grained (CG) molecular dynamics (MD) simulations simplify atomic structures for cost-effective material modeling.
  • Accurate parametrization of interatomic potentials (force fields, FFs) and uncertainty quantification remain significant challenges.

Purpose of the Study:

  • To develop coarse-grained embedded atom method (CG EAM) potentials for face-centered cubic (FCC) metals.
  • To integrate parameter optimization with Bayesian uncertainty quantification (BUQ) for reliable FF development.

Main Methods:

  • Developed CG EAM potentials combining physical interpretability with computational efficiency.
  • Employed Particle Swarm Optimization (PSO) with CG MD simulations to explore parameter space.
  • Refined parameters using BUQ to assess uncertainties in FF parameters and predicted properties.

Main Results:

  • Successfully parametrized CG EAM potentials for palladium (Pd), gold (Au), silver (Ag), copper (Cu), and platinum (Pt).
  • Identified robust parameter ranges ensuring predicted properties remained within 95% confidence intervals.
  • Demonstrated the framework's effectiveness in reproducing key physical, mechanical, and thermodynamic properties.

Conclusions:

  • The integrated PSO and BUQ approach provides an effective strategy for developing accurate and reliable interatomic potentials.
  • This method offers a generalizable framework for designing materials with targeted properties.
  • The developed CG EAM potentials enhance the modeling capabilities for FCC metals.