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Viewing: NE 550 : Introduction to Atomistic Simulations

Last approved: Wed, 07 Dec 2016 16:34:33 GMT

Last edit: Wed, 07 Dec 2016 16:34:33 GMT

Catalog Pages referencing this course
Change Type
Major
NE (Nuclear Engineering)
550
032399
Dual-Level Course
No
Cross-listed Course
No
Introduction to Atomistic Simulations
Intro to Atomistic Simulations
College of Engineering
Nuclear Engineering (14NE)
Term Offering
Spring Only
Offered Every Year
Spring 2017
Previously taught as Special Topics?
Yes
3
 
Course Prefix/NumberSemester/Term OfferedEnrollment
NE 591-002Spring 20127
NE 591-003Spring 20148
NE 591-003Spring 201510
Course Delivery
Face-to-Face (On Campus)

Grading Method
Graded/Audit
3
16
Contact Hours
(Per Week)
Component TypeContact Hours
Lecture3.0
Course Attribute(s)


If your course includes any of the following competencies, check all that apply.
University Competencies

Course Is Repeatable for Credit
No
 
 
Jacob Eapen
Associate Professor
Full

Open when course_delivery = campus OR course_delivery = blended OR course_delivery = flip
Enrollment ComponentPer SemesterPer SectionMultiple Sections?Comments
Lecture2525NoExpected maximum number in the next three years.
Open when course_delivery = distance OR course_delivery = online OR course_delivery = remote
Prerequisite: PY 208 or equivalent and MA 341
Is the course required or an elective for a Curriculum?
No
NE 550 is an introductory course on molecular dynamics simulations. The course covers the principles of classical and statistical mechanics that underpin the simulation methods. Emphasis is placed on writing computer programs for determining thermodynamic, structural and transport properties of different types of materials.

Simulations are now widely regarded to be the third pillar of science complementing both theoretical and experimental modes of scientific inquiry. In the science-based approach to solving engineering problems, especially related to materials, atomistic simulations have become indispensable for interpreting experimental data and for providing a mechanistic foundation based on deep physical principles. More recently, atomistic simulations have enjoyed notable success in designing new materials.


The proposed course has two main objectives. The first one is to introduce the physical concepts of atomistic simulations, which are rooted in classical mechanics and statistical mechanics. These concepts are not typically introduced to graduate engineering students, especially from the perspective of performing simulations.


The second objective of the course is to give the students an opportunity to write their own computer programs. The course textbook is specifically geared towards writing programs. Thus NE 550 truly encompasses the spirit of theory and practice.


Students from nuclear engineering, chemical engineering, materials science, textile engineering and chemistry have taken this course (NE-591) in the previous years. Most have found the balance between theory and writing programs to be positively enriching.


No

Is this a GEP Course?
GEP Categories

Humanities Open when gep_category = HUM
Each course in the Humanities category of the General Education Program will provide instruction and guidance that help students to:
 
 

 
 

 
 

 
 

 
 

 
 

Mathematical Sciences Open when gep_category = MATH
Each course in the Mathematial Sciences category of the General Education Program will provide instruction and guidance that help students to:
 
 

 
 

 
 

 
 

Natural Sciences Open when gep_category = NATSCI
Each course in the Natural Sciences category of the General Education Program will provide instruction and guidance that help students to:
 
 

 
 

 
 

 
 

Social Sciences Open when gep_category = SOCSCI
Each course in the Social Sciences category of the General Education Program will provide instruction and guidance that help students to:
 
 

 
 

 
 

 
 

 
 

 
 

Interdisciplinary Perspectives Open when gep_category = INTERDISC
Each course in the Interdisciplinary Perspectives category of the General Education Program will provide instruction and guidance that help students to:
 
 

 
 

 
 

 
 

 
 

 
 

 
 

 
 

Visual & Performing Arts Open when gep_category = VPA
Each course in the Visual and Performing Arts category of the General Education Program will provide instruction and guidance that help students to:
 
 

 
 

 
 

 
 

 
 

 
 

Health and Exercise Studies Open when gep_category = HES
Each course in the Health and Exercise Studies category of the General Education Program will provide instruction and guidance that help students to:
 
 

 
 

 
 

 
 

 
&
 

 
 

 
 

 
 

Global Knowledge Open when gep_category = GLOBAL
Each course in the Global Knowledge category of the General Education Program will provide instruction and guidance that help students to achieve objective #1 plus at least one of objectives 2, 3, and 4:
 
 

 
 

 
Please complete at least 1 of the following student objectives.
 

 
 

 
 

 
 

 
 

 
 

US Diversity Open when gep_category = USDIV
Each course in the US Diversity category of the General Education Program will provide instruction and guidance that help students to achieve at least 2 of the following objectives:
Please complete at least 2 of the following student objectives.
 
 

 
 

 
 

 
 

 
 

 
 

 
 

 
 

Requisites and Scheduling
 
a. If seats are restricted, describe the restrictions being applied.
 

 
b. Is this restriction listed in the course catalog description for the course?
 

 
List all course pre-requisites, co-requisites, and restrictive statements (ex: Jr standing; Chemistry majors only). If none, state none.
 

 
List any discipline specific background or skills that a student is expected to have prior to taking this course. If none, state none. (ex: ability to analyze historical text; prepare a lesson plan)
 

Additional Information
Complete the following 3 questions or attach a syllabus that includes this information. If a 400-level or dual level course, a syllabus is required.
 
Title and author of any required text or publications.
 

 
Major topics to be covered and required readings including laboratory and studio topics.
 

 
List any required field trips, out of class activities, and/or guest speakers.
 

College(s)Contact NameStatement Summary
College of SciencesDavid Aspnes I just checked out NE 550 and it looks fine. I approve.
College of Agriculture and Life SciencesMichael GosheThis course does not have anything to do with our Biochemistry Program. I looked at the course action form and everything looks good for this new course. If you need my approval in this regard, please let me know.
College of EngineeringKeith GubbinsJacob,

Thanks for letting me know, I will let our students know. No, I don't have any similar course.
The course will be part of regular course load.

The course objectives are:


(1) Gain an understanding of the physical concepts behind atomistic simulations.


(2) Develop expertise in writing computer programs to calculate properties of materials.


Student Learning Outcomes

By the end of the course, the student will be able to: 


(1) Derive the equations of motion for a system of atoms.


(2) Identify the appropriate statistical ensembles and derive the equations of statistical mechanics. 


(3) Formulate simple theoretical models of materials for theoretical analyses.


(4) Apply the theoretical concepts to write computer programs that can predict the thermodynamic, structural and dynamical properties of different classes of materials. 


Evaluation MethodWeighting/Points for EachDetails
Homework20%There will be 4 homeworks on theory totaling 20% of the course grade. The students get 1 week for finishing each homework.
Other50%There will be 4 computer assignments totaling 50% of the course grade. The students get 2 to 3 weeks for finishing each assignment.
Project30%The final project (30%) will encompass both theory and computer programming tasks. The students get 3 weeks to finish the final project. A written project report is mandatory.
TopicTime Devoted to Each TopicActivity
Newtonian mechanics of a system of particles 2 weeksExamine how forces are computed for a general system of atoms.

Derive forces, virial and the pressure tensor for specific two-body interactions.
Simple theoretical models of interacting atoms2 weeksIntroduce a one-dimensional chain as a model for solid state. Derive phonon dispersion curves.

Introduce a hard sphere system as a model for fluidic systems.

Implement a simple computer algorithm with elementary interatomic potentials.
Introduction to statistical mechanics3 weeksDerive the fundamental equations of equilibrium statistical mechanics. Examine ensembles that are of practical interest.

Implement a fast O(N) computer algorithm with temperature and pressure control.
Structure of atomic systems3 weeksIntroduce spatial correlation functions, radial distribution function and long range order parameter.

Implement computer algorithms for probing condensed matter structures
Green-Kubo formalism and linear response theory3 weeksIntroduce Green-Kubo (GK) formalism, dynamical correlations and linear response theory for determining transport properties such as diffusivity and thermal conductivity.

Implement a computer algorithm for calculating self-diffusivity using mean square displacement and velocity autocorrelation function.
Transition state theory2 weeksIntroduce transition state theory (TST) for slowly evolving systems.

Introduce accelerated molecular dynamics methods (AMD).

Discuss simulation techniques for two-dimensional materials such as graphene, large molecules and radiation interactions.
Potential Reviewers: (Students from these groups have taken this course before)

(1) Dr. Keith E. Gubbins, Professor of Chemical and Biomolecular Engineering,
Email: keg@ncsu.edu
(2) Dr. Yarislava Yingling, Professor of Materials Science and Engineering,
Email: yara_yingling@ncsu.edu
(3) Dr. Melissa A. Pasquinelli, Associate Professor of Textile Engineering, Chemistry and Science,
Email: melissa_pasquinelli@ncsu.edu

mlnosbis 9/7/2016: Possible consultation with DGP of Biochemistry, Michael Goshe michael_goshe@ncsu.edu, because of BCH 760. That description mentions molecular dynamics and modeling.

ghodge 9/7/2017 I have edited the course duration and contact hours to the standard values. Ask for consultation with Biochemistry. Syllabus does not include many of the items in the syllabus checklist. Please revise the syllabus. Not ready for ABGS reviewers

10/5/2016: Awaiting consultation from Michael Goshe. Received 10/17/2016.

ABGS Reviewer Comments:
-Is a consultation needed with chemistry? Also, given that this has come from the College of Engineering, I hope that input came from Chemical and Bimolecular Engineering (is there any overlap with CHE 775 Multi-Scale Modeling of Matter? RESOLVED, see consultation above
-the syllabus does not include all the requisite information, such as the schedule of required readings or the schedule for due dates of the assignments. I see no other issues, however. Graduate School response: this syllabus sufficiently meets the requirements.

11/2/2016: Awaiting consultation from Chemistry. 11/8/2016: No consultation ever received. Move course forward to ABGS.
rfillin (Thu, 18 Aug 2016 16:56:02 GMT): Rollback: The justification for a new course is too long. Everything after this sentence can be deleted: "Most have found the balance between theory and writing programs to be positively enriching." The student learning outcomes need to be updated. I will send you the format for the SLOs.
mlnosbis (Thu, 18 Aug 2016 20:23:14 GMT): Rollback: Rollback as requested by college.
reeves (Sun, 28 Aug 2016 13:08:40 GMT): Please check with DGPs of Physics and MSE and see if they have any comments.
reeves (Sun, 28 Aug 2016 13:09:09 GMT): Rollback: Please check with DGPs of Physics and MSE and see if they have any comments.
rfillin (Mon, 29 Aug 2016 19:20:09 GMT): Waiting for consult from Physics
Key: 11099