Outline

1
Outline
Scientific Method of Research
Group Meeting Presentation 1/23/2004 Prof. T.
Dobbins

• Scientific Research Method
• Development of Mathematical Models
• Applying these methods to completing an MS Thesis
  or a Ph.D. Thesis

Scientific Research 1 investigation or
experimentation aimed at the discovery and
interpretation of facts, revision of accepted
theories or laws in the light of new facts, or
practical application of such new or revised
theories or laws2 the collecting of
information about a particular subject
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Scientific Method of ResearchFour Steps

• If the experiments prove the hypothesis to be
  true, it becomes a theory or law of nature. If
  the experiments prove the hypothesis to be false,
  the hypothesis must be rejected or modified. The
  scientific method used properly should give us
  predictive power (to understand phenomena which
  have not been tested).

Further reading found at http//teacher.nsrl.roche
ster.edu/phy_labs/AppendixE/AppendixE.html
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• Observation an act of recognizing and noting
  a fact or occurrence often involving measurement
  with instruments

• Experiments performed in the laboratory.
• Experiments gained from knowledge of the
  literature.

Keys to Implementation in your Research Sorting
Observations (from Literature Searches)
Formulate Hypothesis!
Note Results (in report format- optional) for
future use in confirming/denying your hypothesis
(once your hypothesis is found)!
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• Hypothesis tentative assumption made in
  order to draw out and test its logical or
  empirical consequences

• Example,
• Hypothesis of author Anton (UTRC paper) Ionic
  radius of Ti4 enhances desorption kinetics.
• Observation in Paper by Anton et al. NaAlH4
  doped with Ti4, Ti3 and Ti2 have different
  ionic radii, but the same rate of enhanced H2
  desorption kinetics.
• New Hypothesis in Paper by Anton (not tested by
  Anton, et al.) Ti2, Ti3 and Ti4 adopt the
  same oxidation state after entering the NaAlH4
  structure.

• Keys to Implementation in your Research
• Good Hypothesis can be TESTED with Experiment
  or Calculation.
• This requires A LOT of thought and reading---
  leap from observation to hypothesis. It is worth
  the effort because after thinking this through,
  you are ready to go into the laboratory (which is
  the FUN part of research)!

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• Experimental Testing to be assigned a
  standing or evaluation on the basis of tests 2
  to apply a test as a means of analysis or
  diagnosis

• Example,
• New Hypothesis Ti2, Ti3 and Ti4 adopt the
  same oxidation state after entering the NaAlH4
  structure.
• Test EXAFS Absorption spectroscopy can measure
  bond length and of bonds. We may dope NaAlH4
  with Ti2, Ti3 and Ti4 and measure bond length
  of each. If they are the same, then they have
  all assumed one oxidation state after entering
  the structure (and we can measure this oxidation
  state also using EXAFS by determining the of
  bonds).

• Keys to Implementation in your Research
• Good TESTS will prove or disprove your
  hypothesis.
• Experimental Tests can be performed within the
  realm of computing. (e.g. Coventor model with
  calculations and predictions can serve as
  experiment and model).
• Consider all alternatives. Experiment may not
  disprove all (but may disprove only parts) of
  your hypothesis. That is still alright to
  perform. Carefully note which aspects of your
  hypothesis this experiment will test.
• Consider the availability of instrumentation to
  perform your tests.

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• Predictions to declare or indicate in
  advance especially foretell on the basis of
  observation, experience, or scientific reason

Example, Test EXAFS Absorption spectroscopy can
measure bond length and of bonds. We may dope
NaAlH4 with Ti2, Ti3 and Ti4 and measure bond
length of each. If they are the same, then they
have all assumed one oxidation state after
entering the structure (and we can measure this
oxidation state also using EXAFS by determining
the of bonds). Prediction 1 If Ti2, Ti3 and
Ti4 gain equivalent oxidation states after
entering the structure, then the same should be
true for Co2, Co3, and Co4 (or any other metal
dopant). or Prediction 2 If Ti2, Ti3 and Ti4
gain equivalent oxidation states after entering
the structure via ball-milling, then the same
should be true for Ti2, Ti3, and Ti4 after
entering the structure via chemical precipitation
from Na, Al3, and Ti? salt solutions.

• Keys to Implementation in your Research
• Good Predictions can also be tested against
  your hypothesis.
• Consider going back to the basics (textbook
  theory) to development of a mathematical
  model/construct which will help to make
  predictions about more systems than you can
  reasonably test.

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• Mathematical Models Empirical vs.
  Deterministic

Examples, Test EXAFS Absorption spectroscopy
data is in hand. Prediction 1 If Ti2, Ti3 and
Ti4 gain equivalent oxidation states after
entering the structure, then the same should be
true for Co2, Co3, and Co4 (or any other metal
dopant). Model We use FEFF8.0, WINXAFS to fit
the XAFS equation to measured data --- varying
types of neighboring species (e.g. neighbors may
be 2 Na atoms and 1 Al atom or 3 Al atoms and 1
Na atom). bond length and of bonds
(coordination number) until we have a good fit.
We did not know what environment our Ti atom was
in prior to model fitting, now, we have modeled
our system to match our data. Our model is then
made up of the XAFS equation, bond lengths, and
of bonds.

• Keys to Implementation in your Research
• All thesis experiments should have empirical
  models (at least).
• If do not have a mathematical model--- only
  data, then we need to find an equation for which
  we can perform least squares fitting your data.
• My suggestion If you run into an interesting
  hypothesis which can be tested via deterministic
  models (first principles approach), meet with IfM
  modeling faculty (Mainerdi, Paun, Hegab or
  DeRosa) to discuss the hypothesis and modeling.

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Further Suggestion

• Know what has been done by others. Do not
  reinvent the wheel unnecessarily!!!
• Understand your field. This qualifies you to
  make reasonable hypothesis about fundamental
  advances in the field.
• Do not strive to solve all problems in the field,
  look for small advances in your field.
• Small advancements lead to critical developments.
• Prepare to report results even if hypothesis
  fails. False hypothesis are also advancements in
  science (and will save others time and money on
  repeating these experiments). Failed hypothesis
  should also be used to make suggestions for
  future directions (making you and EXPERT since
  you can suggest new directions in your field!!!).

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What do I need to do to Complete a Thesis
Option???

• Perform 1 iteration of the Scientific Method!!!
• Observation
• Hypothesis
• Experimental Test
• Prediction --- then you may STOP (You do not need
  to test predictions in order to successfully
  write your thesis). Your thesis should, however,
  include a reporting of your predictions under the
  heading Suggestions for Future Work. If you
  complete one iteration within 5 weeks, then you
  should go further.
• Ph.D. Thesis should have publishable results from
  iterations of the Scientific Method!!!
• Good Luck and Happy Researching!!!