Fundamental Chemistry with Matlab

Description

Most developers today use the so called ‘ third-generation languages’ such as C, C++, Python, and Java. A third-generation language, a general purpose language in nature, gives the developer the kind of precise control needed to write exceptionally fast applications that can perform a wide array of tasks. Fourth-generation languages, like Matlab (short for Matrix Laboratory), on the contrary, are designed with a specific purpose in mind, which in the case of Matlab, is scientific and technical computing. In this sense, it has been designed for empowering the user to work with heterogeneous collections of data, rather than individual variables, making it easier for the user to focus on the task, instead on the language. As programming languages progress through generations, they become more intelligible and closer to human abstraction and language. Matlab took advantage since the early developments of the abstraction levels inherent in the mathematical language and operations, thus offering the user a mathematical environment suitable to any hardware and operating system platform. Subsequent developments added graphical environments like that of Simulink devoted to dynamic systems and their automatic control (to be employed in Chapters 3 and 4), Graphical user interfaces (GUI), document editing, and a rich set of toolboxes covering a wide spectrum of scientific and technical computing and real-time applications in measurements and control. The chemistry computations proposed in the book will just employ the Matlab core, without any reference to Matlab toolboxes. To this end, we will exploits functions of the following areas: Algebra, Linear algebra (many equations dealing with many unknowns), Calculus, Differential equations, Optimization, Linear regression, Statistics, Curve fitting, Graphing. Code listing in this book is specifically designed to work on Matlab platform, however with a little efforts most of the simple scripts can be exported to Octave, a very similar but free platform. Indeed if you are looking for an open-source environment close to Matlab in terms of compatibility and computational ability, then Octave is the best alternative. It runs on any operating system without any modifications. Scilab is another open-source option for numerical computing which runs across all the major platforms. Like Octave it is very similar to Matlab in its implementation, although exact compatibility is not a goal of the project developers. It has the advantage of possessing a graphical interface similar to Simulink, named Xcos.