chemistry

Reactive empirical bond order

Reactive empirical bond order is a chemistry topic covered in the lgStudy science library. This page brings together a partial reference excerpt, illustrations, worked examples, real-world applications and a short study plan, so you can understand Reactive empirical bond order rather than just read about it. In short: The reactive empirical bond-order (REBO) model is a function for calculating the potential energy of covalent bonds and the interatomic force. In this model, the total potential energy of system is a sum of nearest-neighbour pair interactions which depend not only on the distance between atoms but also on their local atomic environment.

Key takeaways

Reactive empirical bond order belongs to chemistry; place it in that map before memorising details.
Learn the definition first, then one example that makes the definition concrete.
Connect Reactive empirical bond order to a quantity you can measure, compute or draw — that is where exam questions come from.
Reproduce the core statement of Reactive empirical bond order from memory before moving on to harder problems.

Reference excerpt

The reactive empirical bond-order (REBO) model is a function for calculating the potential energy of covalent bonds and the interatomic force. In this model, the total potential energy of system is a sum of nearest-neighbour pair interactions which depend not only on the distance between atoms but also on their local atomic environment. A parametrized bond order function was used to describe chemical pair bonded interactions. The early formulation and parametrization of REBO for carbon systems was done by Tersoff in 1988, based on works of Abell. The Tersoff's model could describe single, double and triple bond energies in carbon structures such as in hydrocarbons and diamonds. A significant step was taken by Brenner in 1990. He extended Tersoff's potential function to radical and conjugated hydrocarbon bonds by introducing two additional terms into the bond order function. Compared to classical first-principle and semi-empirical approaches, the REBO model is less time-consuming, since only the 1st- and 2nd-nearest-neighbour interactions were considered. This advantage of computational efficiency is especially helpful for large-scale atomic simulations (from 1000 to 1000000 atoms). In recent years, the REBO model has been widely used in the studies concerning mechanical and thermal properties of carbon nanotubes. Despite numerous successful applications of the first-generation REBO potential function, its several drawbacks have been reported. e.g. its form is too restrictive to simultaneously fit equilibrium distances, energies, and force constants for all types of C-C bonds, the possibility of modeling processes involving energetic atomic collisions is limited because both Morse-type terms go to finite values when the atomic distance decreases, and the neglect of a separate pi bond contribution leads to problems with the overbinding of radicals and a poor treatment of conjugacy. To overcome these drawbacks, an extension of Brenner's potential was proposed by Stuart et al. It is called the adaptive intermolecular reactive bond order (AIREBO) potential, in which both the repulsive and attractive pair interaction functions in REBO function are modified to fit bond properties, and the long-range atomic interactions and single bond torsional interactions are included. The AIREBO model has been used in recent studies using numerical simulations.

References

Worked examples

Example 1 — a first encounter with Reactive empirical bond order

Start with the simplest possible case. Write down what Reactive empirical bond order claims or describes in one sentence, then invent the smallest concrete situation in which that sentence is true. In chemistry, the smallest case is usually a single object, a single equation or a single measurement. Check that every symbol or term in your sentence has a meaning in that case.

Example 2 — changing one variable

Take the situation from Example 1 and change exactly one quantity: double it, halve it, or set it to zero. Predict what should happen to Reactive empirical bond order before you calculate. Comparing your prediction with the result is the fastest way to find out whether you understand the idea or only the words.

Example 3 — an exam-style question

Typical questions about Reactive empirical bond order ask you to (a) state it precisely, (b) apply it to given data, and (c) explain a limitation. Practise writing all three answers in under five minutes; the third part is what separates a full-mark answer from an average one.

Applications of Reactive empirical bond order

In research: Reactive empirical bond order appears in chemistry research whenever the underlying quantities have to be modelled precisely. Papers usually cite it as a starting assumption and then explore where it breaks down.
In technology and industry: Engineering practice reuses Reactive empirical bond order in design rules, simulations and safety margins. Knowing the idea lets you read a specification sheet and understand why the numbers look the way they do.
In the classroom: Reactive empirical bond order is common in secondary-school and first-year university syllabi. It links to neighbouring topics Chemical bonding, Chemical physics, so understanding it makes those chapters shorter.
In everyday life: Look for Reactive empirical bond order outside the textbook — in sport, cooking, traffic, electronics or the sky above you. An example you found yourself is remembered far longer than one you were given.

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How to study Reactive empirical bond order in 20 minutes

Read the reference excerpt below once, without taking notes.
Close the page and write down what Reactive empirical bond order means in your own words.
Compare your version with the excerpt and mark what you missed.
Work through the three examples above with pen and paper.
Explain Reactive empirical bond order out loud to somebody else — or to Teacher Smith in the lgStudy chat.

Frequently asked questions

What is Reactive empirical bond order in simple terms?

Why does Reactive empirical bond order matter?

Because it connects several chemistry ideas at once: it gives you a definition you can apply, a quantity you can calculate, and a way to check whether a result is plausible.

How should I study Reactive empirical bond order?

Read the excerpt, restate it from memory, then work through the examples and applications listed on this page. The five-step study plan above takes about twenty minutes.

What does this page cover?

It gives you a compact reference excerpt plus original lgStudy explanations, examples, applications and study material on Reactive empirical bond order.