Mass transfer separations are of extreme importance to professionals working in the chemical industry. For this reason, chemical engineering and industrial chemistry students are both taught these unit operations at the final years of their study programs. The traditional way of carrying out their design is based on the use of deterministic…

Monte Carlo simulations for uncertainty propagation take as inputs the uncertainty distribution for each variable and an equation for the calculation of a desired quantity. The desired quantity is then calculated by randomly drawing from the specified uncertainty distributions of the input variables. This calculation is then repeated many times…

For the least-squares analysis of data having multiple uncertain variables, the generally accepted best solution comes from minimizing the sum of weighted squared residuals over all uncertain variables, with, for example, weights in x[subscript i] taken as inversely proportional to the variance [delta][subscript xi][superscript 2]. A complication…

The application of the Reaction Monte Carlo (RxMC) algorithm to standard textbook problems in chemical reaction equilibria is discussed. The RxMC method is a molecular simulation algorithm for studying the equilibrium properties of reactive systems, and therefore provides the opportunity to develop computer-based "experiments" for the…

This article describes the implementation and application of a metal deposition and surface diffusion Monte Carlo simulation in a physical chemistry lab course. Here the self-diffusion of Ag atoms on a Ag(111) surface is modeled and compared to published experimental results. Both the thin-film homoepitaxial growth during adatom deposition onto a…

A Monte Carlo method is used to generate interactive pointillist displays of electron density in hydrogenic orbitals. The Web applet incorporating Jmol viewer allows for clear and accurate presentation of three-dimensional shapes and sizes of orbitals up to "n" = 5, where "n" is the principle quantum number. The obtained radial…

The essentials of Monte Carlo integration are presented for use in an upper-level physical chemistry setting. A Mathcad document that aids in the dissemination and utilization of this information is described and is available in the Supporting Information. A brief outline of Monte Carlo integration is given, along with ideas and pedagogy for…

Free software for the demonstration of the features of homo- and copolymerization processes (free radical, controlled radical, and living) is described. The software is based on the Monte Carlo algorithms and offers insight into the kinetics, molecular weight distribution, and microstructure of the macromolecules formed in those processes. It also…

Complex error propagation is reduced to formula and data entry into a Mathcad worksheet or an Excel spreadsheet. The Mathcad routine uses both symbolic calculus analysis and Monte Carlo methods to propagate errors in a formula of up to four variables. Graphical output is used to clarify the contributions to the final error of each of the…

Thermodynamic quantities such as the average energy, heat capacity, and entropy are calculated using a Monte Carlo method based on the Metropolis algorithm. This method is illustrated with reference to the harmonic oscillator but is particularly useful when the partition function cannot be evaluated; an example using a one-dimensional spin system…

The practicality and usefulness of variational Monte Carlo calculations to atomic structure are demonstrated. It is found to succeed in quantitatively illustrating electron shielding, effective nuclear charge, l-dependence of the orbital energies, and singlet-tripetenergy splitting and ionization energy trends in atomic structure theory.

An exercise is presented in which the kinetics of the irreversible "reaction" of pennies in the heads-up state to pennies in the tails-up state is simulated by a hands-on, Monte Carlo approach. In addition, the exercise incorporates a second simulation in which the irreversible "reaction" of dice with a red face uppermost to a blue face uppermost…

The method of least squares (LS) is considered as an important data analysis tool available to physical scientists. The mathematics of linear least squares(LLS) is summarized in a very compact matrix rotation that renders it practically "formulaic".

Monte Carlo computational experiments reveal that the ability to discriminate between first- and second-order kinetics from least-squares analysis of time-dependent concentration data is better than implied in earlier discussions of the problem. The problem is rendered as simple as possible by assuming that the order must be either 1 or 2 and that…