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Molecular Orbital Theory II

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Fundamental Mathematical Principles in Pharmacokinetics: Rate and Order of Reaction

Fundamental Mathematical Principles in Pharmacokinetics: Rate and Order of Reaction

In pharmacokinetics, the rates and order of reactions play a crucial role in understanding how the body processes drugs and help us comprehend drug absorption, distribution, metabolism, and elimination. A critical concept in pharmacokinetics is the rate constant, which quantifies the speed of a reaction. It provides valuable information about the kinetics of drug elimination. The rate constant allows us to determine the rate at which drugs are eliminated from the body.
Pharmacokinetic reactions...

Determining Order of Reaction

Determining Order of Reaction

Rate laws describe the relationship between the rate of a chemical reaction and the concentration of its reactants. In a rate law, the rate constant k and the reaction orders are determined experimentally by observing how the rate of reaction changes as the concentrations of the reactants are changed. A common experimental approach to the determination of rate laws is the method of initial rates. This method involves measuring reaction rates for multiple experimental trials carried out using...

Multi-Step Reactions

Multi-Step Reactions

Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...

Rate-Determining Steps

Rate-Determining Steps

Relating Reaction Mechanisms
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...

Cooperative Allosteric Transitions

Cooperative Allosteric Transitions

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Updated: Jul 15, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Order-Disorder Transition of Two-Dimensional Molecular Networks through a Stoichiometric Design.

Jiayi Lu¹, Damian Nieckarz², Hao Jiang¹

¹Materials Genome Institute, Shanghai University, 200444 Shanghai, China.

|October 3, 2023

Summary

Researchers created disordered molecular networks on metal surfaces using two organic linkers. This bottom-up method allows for quantifying amorphous structure properties and understanding network formation for novel amorphous metal-organic framework (MOF) materials.

Keywords:

amorphous molecular networks metal−organic frameworks molecular dynamics simulations scanning tunneling microscopy surface self-assembly

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Published on: November 25, 2015

Area of Science:

Materials Science
Surface Science
Supramolecular Chemistry

Background:

Disordered materials, including metal-organic frameworks (MOFs), exhibit unique properties.
There is increasing interest in amorphous MOF structures, particularly on surfaces.
Understanding the formation of disordered molecular networks is crucial for materials design.

Purpose of the Study:

To develop a bottom-up method for constructing disordered molecular networks on metal surfaces.
To investigate the structural properties and degree of disorder in these amorphous networks.
To elucidate the formation mechanism of amorphous metal-organic networks using simulations.

Main Methods:

Utilized a bottom-up approach with two organic linkers of the same symmetry but different sizes.
Prepared two-component samples with varying stoichiometric ratios.
Employed scanning tunneling microscopy (STM) under ultrahigh vacuum for submolecular resolution imaging.
Performed molecular dynamics (MD) simulations to model network formation.

Main Results:

Successfully constructed disordered molecular networks on metal surfaces.
Quantified the degree of disorder and other structural properties of the amorphous networks via STM.
Gained insights into the formation mechanism of these amorphous networks through MD simulations.

Conclusions:

The study presents a novel method for creating amorphous molecular networks on surfaces.
The findings advance the understanding of structural disorder formation in monolayer molecular networks.
This work facilitates the design and exploration of novel amorphous MOF materials with potentially intriguing properties.