Questions tagged [chemistry]
Questions related to mathematical chemistry which include application of mathematics to problems in chemistry and the development of mathematical methods suitable for such applications and for the formulation of chemical theories
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Statistical methods to compare 21 theoretical values to experiments
I am testing a theoretical model to compute an entity called the g-shift of diatomic molecules (the g-shift for a given diatomic molecule is expressed as a simple scalar value).
I have calculated the ...
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Initial value problem - chemical kinetics
Given is the chemical system: $A \to B \to C$ with rate constants $k_1$ and $k_2$ respectively $(k_1, k_2 >0)$.
At $t=0$ the concentrations are $(A_0, 0, 0)$. The rate of change in concentrations $[...
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Jacobian matrix from mass action kinetic ODE network
I have an ODE system consisting of >1000 equations for which I would like to obtain the Jacobian matrix. For simplicity, let's consider the following example:
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How to solve an ODE where the rate is directly proportional to two amounts?
Two chemicals in solution react together to form a compound: one unit of compound is formed from $a$ units of chemical $A$ and $b$ units of chemical $B$, with $a + b = 1$. Assume the concentration ...
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I want to know the behavior of the solution without solving the ordinary differential equation for enzyme-substrate reactions. [closed]
I want to know the behavior of the solution without solving the ordinary differential equation for the following enzyme-substrate reactions.
This chemical reaction represents the process by which ...
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Probability for collisions in a 2D random walk scenario
I am a chemical engineer working on an algorithm for the simulation of catalytic processes in a particle based simulation framework and unfortunately, I am struggling with a math problem and I'm not ...
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Hard Question on Math Homework concerning chemical Mass of Molecules (Problem explained in Body)
A chemist wants to make a solution of 0.05mg of MgCl2 in 52.51mL of H2O; however, he only has MgCl2 * 6H2O to make his solution. How much water should he add if he has to make the correct ...
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Solving Logarithmic Expression
In the context of the thermodynamics of mixing two separate gases at the same temperature and pressure, one has the generic equation,
\begin{gather*}
-\frac{\Delta S_{mix}}{nR} = X_A \ln(X_A) + X_B \...
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Determining the product ratio in a chemical reaction
There is a chemical reaction called Wurtz reaction in which the product forms when two reactant particles collide means there is no worry that if they collide then they will make bond on basis of the ...
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How do I find a set of unit vectors with a given angle between each other?
I am coming from a biology/chemistry background and trying to make some math connections.
How would I go about solving for $n$ unit vectors (same magnitude) which are all equally spaced from each-...
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How can I Find the stoichiometric coefficient of a complex chemical reaction??
I'm trying to balance a complex chemical reaction of decomposition of an organic material.
I tried using Matlab to sole the set of equations I got, But the problem I get and where I think I'm missing ...
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Fourier Transform for IR spectroscopy: integral doesn't converge
From Cozzi-Protti-Ruaro - Elementi di Chimica Analitica Strumentale, page 244:
However, since the IR sources are of the continuous type, i.e. they
emit over the entire spectral range, the ...
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Fast Fourier Transform from interferogram
Fourier transform spectrometers use a device called Michelson interferometer.
To understand how this device works, we first consider a monochromatic radiation. This radiation strikes the beam splitter,...
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Symmetry group of an hourglass shape, the molecule Ferrocene.
I am starting to learn (Visual) Group Theory and I saw this hourglass shaped molecule Ferrocene:
I am wondering what group is described by its symmetries. On top of the five rotations I think there ...
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Mass action law and conservation of mass
I am starting to learn about the use of mass action law in chemistry. I am doing some exercises to practice. In particular, I am considering the reaction
$$2 X \underset{3}{\stackrel{4}{\...
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