Theoretical Study and Computational Modeling
As the science of theoretical chemistry has matured, its focus has shifted from analytically solvable problems, such as the atomic structure of hydrogen, to more complex problems for which analytical solutions are difficult or impossible to specify.
Important questions about the behavior of condensed phases of matter, the electronic structure of heavy atoms and the _in vivo_ conformation of biological macromolecules fall into this class. The powerful, highly-parallel supercomputers that have evolved from recent advances in computing technology are ideally suited to the mathematical modeling of these complex chemical phenomena. Simulations in which the trajectories of a large number of interacting bodies must be computed simultaneously, such as statistical-mechanical Monte Carlo studies or molecular dynamics simulations, are particularly appropriate for implementation on parallel machines. I plan to devote my graduate and postgraduate work to the theoretical study and computational modeling of these many-body systems.
In preparation for this work, I have developed a strong background in mathematics and computer science in addition to my coursework in chemistry. Given the current demand for increased computing capacity, this background should prove beneficial. For example, while recent advances in computer hardware alone promise potential tenfold increases in speed, truly significant jumps in computing power (speedups of, say, a thousandfold) will require changes in currently available programming environments and the reformulation of popular simulation algorithms. Furthermore, until highly-parallel machines become widely available, even modest increases in capacity will depend in part upon the innovative use of existing hardware through the continued modification of available software and the development of new algorithms. My elective work in computer science and mathematics should prove useful for both the revision of existing programs and the eventual development of new programs and languages specifically designed for the parallel architecture of tomorrow's supercomputers.
After completing my doctoral work, I plan to seek employment as a university professor.
Mckervey, M. A.; Tuladhar, S. M.; Twohig, M. F. J. Chem. Soc., Chem. Comm., 1984, 129.
Fig 1: Applications of single molecule spectroscopy in solving scientific problems in Physics, Chemistry and Biology
Few people are willing to stand up to the overwhelming power of authority, especially during a time like the Red scare. Hardly any authors are able to recognize meaningful similarities between the present times and an event that happened many years ago—and write about it effectively. Only one has had the courage and intelligence to do both. Arthur Miller was an American author who wrote plays, essays, and stories and has published works dating from to 1936 through 2004. The Crucible, one of his most famous plays, premiered in New York on January 22, 1953 (InfoTrac). It is a historical-fiction story set in Salem, Massachusetts in 1692. The witch hunt described in this play is similar to the Red Scare, an anti-communist movement led by Senator Joseph McCarthy that lasted from the late 1940s to the late 1950s (Broudin). During both time periods, most people respected high authority while a few dissenters challenged conformist views. The public was censored in what they could say because of the fear of being accused of witchcraft or communism. The hysteria of the times triggered a mob-mentality to emerge among the citizens, which influenced nearly everyone to join the terrible movements. Miller presents all of these ideas in The Crucible using his own experiences as influences. He incorporated many of his own traits into the characters’ dispositions. He also described many situations in the play that were similar to the ones he was in, including how he was censored by the Red Scare. Many people will often conform while only a few will challenge authority, will use censorship to prevent others from expressing their views, and are easily affected by hysteria; these characteristics influenced Miller’s life and are reflected by him in Th...
The Crucible is a 1953 play by Arthur Miller. Initially, it was known as The Chronicles of Sarah Good. The Crucible was set in the Puritan town of Salem, Massachusetts. It talks of McCarthyism that happened in the late 1600’s whereby the general public and people like Arthur Miller were tried and persecuted. The Crucible exemplifies persecutions during the Salem Witch Trials. The people were convicted and hung without any tangible proof of committing any crime. Persecutions were the order of the day. When a finger was pointed at any individual as a witch, the Deputy Governor Danforth never looked for evidence against them or evidence that incriminated them; he ordered them to be hanged. This can be seen through his words “Hang them high over the town! Who weeps for those, weeps for corruption!” (1273), the people were persecuted aimlessly. The four main characters in the play, John Proctor, Abigail Adams, Reverend Hale and Reverend Parris, are caught in the middle of the witchcraft panic in the religious Salem, Massachusetts in late 1690’s. Persecution is the most important theme in the Crucible, the leaders and citizens of Salem attacks and persecutes one of their own without any tangible evidence against them.
Arthur Miller’s The Crucible is a play that was first performed in 1953 in the United States of America in the midst of the persecution of alleged communists during the era of McCarthyism. Although the play explicitly addresses the Salem which hunt, many find that the play is an analogy to McCarthyism due to the striking similarities in which the people behaved. Miller highlight the different groups of characters in order to reveal overlying ideas of the play such as: Self preservation, power, and hypocrisy.
Arthur Miller’s The Crucible is a play that discusses many issues and spurs contemplation within the reader. While reading this play, because of the controversy of many issues detailed within, it is difficult for one not to take a look at one’s own morals and determine what one would do if placed in a similar situation. The key issues discussed within this play, the effects of hysteria, marital betrayal, and the murderous powers of lies, are portrayed intriguingly and effectively. The lessons that can be learned from The Crucible are still quite applicable today.
In the book One the Incarnation by Saint Athanasius it talks about why Jesus became human for our salvation. Jesus had no reason not to enter into the world as a human, because “it was right that they should be thus attributed to his as man, in order to show that his body was a real one and not merely an appearance” (Athanasius 15). Showing that it was important for Jesus to be a human and spread his knowledge among us; to help us learn and be able to teach other through oral and written tradition. It was now necessary for Jesus to come for our salvation because “had he surrendered his body to death and then raised it at once…which showed him to be not only a man, but also a God the word” (Athanasius 14). This connects back to by why Jesus wants humans to believe that he died a human death.
1. Brown, Theodore L., H. Eugene LeMay Jr., Bruce E. Bursten. Chemistry: The Central Science. Upper Saddle River: Prentice Hall, 2000.
Castka, J. F., Metcalfe, H. C., Davis, R. E., & Williams, J. E. (2002). Modern Chemistry. New York: Holt, Rinehart and Winston.
I have always been fascinated by Biology and Computer Science which propelled me to take up my undergraduate studies in the field of Bioinformatics. As a part of my undergraduate curriculum, I have been exposed to a variety of subjects such as “Introduction to Algorithms”, “System Biology”, “PERL for Bioinformatics”, “Python”, “Structure and Molecular Modeling” and “Genomics and Proteomics” which had invoked my interest in areas such as docking algorithms, protein structure prediction, practical aspects of setting and running simulation, gene expression prediction through computational analysis. These fields have both a strong computational flavour as well as the potential for research which is what attracts me towards them.
Smith, Roland. Conquering Chemsitry: HSC course. 4th ed. Vol. 1. N/A: Cengage Learning Australia, 2010. 74-90. 1 vols. Print.
Mann, M., 2013. Mind Action Series Physical Sciences 12 Textbook and Workbook. Sanlamhof: Allcopy Publishers.
The development of quantum mechanics in the 1920's and 1930's has revolutionized our understanding of the chemical bond. It has allowed chemists to advance from the simple picture that covalent and ionic bonding affords to a more complex model based on molecular orbital theory.
The problem of small oscillations can be solved through the study of molecular vibrations which further, can be introduced by considering the elementary dynamical principles. The solution for the problem of small oscillations can be found out classically, as it is much easier to find its solution in classical mechanics than that in quantum mechanics. One of the most powerful tools to simplify the treatment of molecular vibrations is by use of symmetry coordinates. Symmetry coordinates are the linear combination of internal coordinates and will be discussed later in detail in this chapter.
Today, Mathematical Physics has gone far. Due to the rapid advancement and the presence of modern technology like computers, direct numerical method using computers to formulate mathematical models become more and more essential. Using new technologies, the process involved in the formulation of mathematical models becomes simpler and inexpensive.