Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Molecular Models

Molecular Models

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.

Chemical Reactions

Chemical Reactions

A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
Chemical Reactions Rearrange Atoms into New Substances
A chemical reaction takes starting materials—the reactants—and changes them...

Experimental Determination of Chemical Formula

Experimental Determination of Chemical Formula

The elemental makeup of a compound defines its chemical identity, and chemical formulas are the most concise way of representing this elemental makeup. When a compound’s formula is unknown, measuring the mass of its constituent elements is often the first step in determining the formula experimentally.

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
The first step is to identify all the chemical reactions involved, The...

Typical Model Studies

Typical Model Studies

Fluid mechanics model studies often utilize scaled-down systems to predict fluid behavior in full-scale environments, such as river flows, dam spillways, and structures interacting with open surfaces. Maintaining Froude number similarity in river models is crucial, as it replicates surface flow features like wave patterns and velocities.

The Small x Assumption

The Small x Assumption

If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration. This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...

You might also read

Related Articles

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

Sort by

Same author

CD300ld on pathologically activated neutrophils promotes tumor immune suppression by binding phosphatidylserine on CD8<sup>+</sup> T cells.

Nature cancer·2026

Same author

Solvent-temperature coupled hydride transfer controls product selectivity in the HSiR<sub>3</sub>/KO <sup><i>t</i></sup> Bu catalytic system.

Chemical science·2026

Same author

Molecular mechanisms of T221 phosphorylation in modulating SIK3 kinase function and ATP binding.

Physical chemistry chemical physics : PCCP·2026

Same author

Methanesulfonate in Phosphate Electrolyte Superstructure Enables Ampere-Hour Practical Aqueous Batteries.

Research (Washington, D.C.)·2026

Same author

Combining Coarse-Grained Reactive Molecular Dynamics with an Enhanced-Sampling Method for MFI Zeolite Crystallization.

Journal of chemical theory and computation·2026

Same author

An alternative EGFR activation by patient-derived R252C mutation promotes cancer progression.

Nature communications·2026

Search research articles

Related Experiment Video

Updated: Sep 8, 2025

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

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

Published on: April 12, 2019

Full-scale modeling of chemical experiments.

Junfeng Wang^1,2, Guohui Li¹

¹Laboratory of Molecular Modeling and Design State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Chinese Academy of Sciences Dalian China.

Smart Molecules : Open Access

|July 8, 2025

Summary

Computational chemistry simulations are vital for chemical experiments. However, complex synthesis mechanisms require full-scale modeling techniques for a comprehensive understanding.

Keywords:

artificial intelligence full‐scale modeling molecular dynamics

More Related Videos

Interactive Molecular Model Assembly with 3D Printing

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

Related Experiment Videos

Last Updated: Sep 8, 2025

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

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

Published on: April 12, 2019

Interactive Molecular Model Assembly with 3D Printing

Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Modeling an Enzyme Active Site using Molecular Visualization Freeware

Published on: December 25, 2021

Area of Science:

Computational chemistry
Chemical synthesis modeling

Background:

Computational chemistry methods are increasingly integral to chemical experiments, offering simulations from quantum chemistry to finite element analysis.
Existing methods effectively elucidate mechanisms at specific resolution scales.
However, synthesis mechanisms in organic and inorganic chemistry involve multiple spatial and temporal scales, challenging single-method approaches.

Purpose of the Study:

To highlight the necessity of full-scale modeling techniques in chemical experiments.
To advocate for sophisticated simulation platforms capable of handling multi-scale synthesis mechanisms.

Main Methods:

Review of computational chemistry simulation methods.
Case studies using zeolite and polymer synthesis simulations.

Main Results:

Demonstration of limitations of single-scale simulation methods for complex synthesis.
Emphasis on the need for integrated, multi-scale simulation approaches.

Conclusions:

Full-scale modeling is crucial for comprehensively understanding complex chemical synthesis.
Development of advanced, integrated simulation platforms is urged to support comprehensive chemical research.