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    Computational Project Description

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    王宏宇
    The document describes a computational project that involves simulating molecular systems using Monte Carlo or molecular dynamics methods. Students will work in teams to choose one of three topics: (1) a Monte Carlo study of hard spheres, (2) molecular dynamics simulations of a glass-forming liquid, or (3) using machine learning to predict glass transition temperatures. The goals are to gain experience with simulation algorithms and intermolecular potentials. Teams will complete tasks for their chosen topic and present their findings. The quality of the work, report, and presentation will determine grades.

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    Computational Project Description

    Uploaded by

    王宏宇
    31 views4 pages
    The document describes a computational project that involves simulating molecular systems using Monte Carlo or molecular dynamics methods. Students will work in teams to choose one of three topics: (1) a Monte Carlo study of hard spheres, (2) molecular dynamics simulations of a glass-forming liquid, or (3) using machine learning to predict glass transition temperatures. The goals are to gain experience with simulation algorithms and intermolecular potentials. Teams will complete tasks for their chosen topic and present their findings. The quality of the work, report, and presentation will determine grades.

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    A introduction to Computational Project

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    The document describes a computational project that involves simulating molecular systems using Monte Carlo or molecular dynamics methods. Students will work in teams to choose one of three topics: (1) a Monte Carlo study of hard spheres, (2) molecular dynamics simulations of a glass-forming liquid, or (3) using machine learning to predict glass transition temperatures. The goals are to gain experience with simulation algorithms and intermolecular potentials. Teams will complete tasks for their chosen topic and present their findings. The quality of the work, report, and presentation will determine grades.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    31 views4 pages

    Computational Project Description

    Uploaded by

    王宏宇
    The document describes a computational project that involves simulating molecular systems using Monte Carlo or molecular dynamics methods. Students will work in teams to choose one of three topics: (1) a Monte Carlo study of hard spheres, (2) molecular dynamics simulations of a glass-forming liquid, or (3) using machine learning to predict glass transition temperatures. The goals are to gain experience with simulation algorithms and intermolecular potentials. Teams will complete tasks for their chosen topic and present their findings. The quality of the work, report, and presentation will determine grades.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    of 4

    Computational Project Description

    The goals of this project are to (1) give you some practical experience with a molecu-
    lar simulation algorithm and (2) allow you to study the properties of a commonly used
    intermolecular potential model topic in depth. The class will be divided into teams of
    2!n people who will work together on the project. Three topics are available and each
    team will have the option of picking either one of them. For both topics, several tasks are
    suggested as part of the project. You need not do all of them and you may want to try
    other things beyond those suggested. The important point is to have an interesting story
    to tell when you make your presentation at the end of the assignment.1

    Topics:
    1. Monte Carlo (MC) study of the hard sphere system.
    2. Molecular Dynamics (MD) simulations of the glass-forming liquid.
    3. Machine learning glass transition temperature of a metallic alloy.

    In general, you should choose a topic based on the collective interest of your team.

    The grade will be based on the quality of the work done, the report and the oral pre-
    sentation as well as participation in the discussion. Not all topics have the same degree
    of difficulty. I will take degree of difficulty into account during assessment. I.e., if you
    attempt something difficult but enjoy only moderate success, you may get as high a grade
    as if you do well on something easy.

    1
    This project description is based on Prof. David Ford’s and Prof. Peter Monson’s project assignments
    from Chem Eng 622 at UMass Amherst.

    I
    1. A Monte Carlo Study of the hard sphere system.

    The hard sphere system is one the most important model systems used in statistical
    mechanics. There are two principal reasons for its importance. The first is that the dense
    hard sphere fluid is an excellent model for the structure of real liquids and can be used as
    the reference system in thermodynamic perturbation theories for the free energy of real
    fluids. The second reason is the hard sphere system undergoes a phase transition from
    fluid to solid at high densities. This transition incorporates much of the physics underlying
    freezing and melting in real systems. Since the hard sphere potential is either infinite or
    zero, the configurational properties of hard spheres are independent of temperature. Thus
    all the interesting properties can be obtained from a single isotherm.

    Possible studies (others are possible as well):

    • Tuning trial moves R to achieve a 30% acceptance ratio at di↵erent densities.

    • Use your program to calculate the equation of state and radial distribution function for
    hard spheres over a wide range of densities (e.g., 32 or 108 particles).

    • See if you can obtain both the solid and fluid branches of the equation of state.

    • In the fluid phase compare the results with those from the Carnahan and Starling
    equation of state (J. Chem. Phys, 57, 2252 (1970))

    P 1 + ⌘ + ⌘2 ⌘3 ⇢⇡ 3
    = 3
    , ⌘=
    ⇢kB T (1 ⌘) 6

    and with the virial series truncated successively at the second, through seventh virial
    coefficients (see Ree and Hoover, J. Chem. Phys, 46, 4181 (1967)).

    • In the solid phase compare with the Hall equation of state (see equation 13 of K. R.
    Hall, J. Chem. Phys, 57, 2252 (1970)).

    • Study the relationship between hard sphere properties to those of some colloids (see
    papers by Gasser et al. and Cheng et al. below).

    References:
    M. P. Allen and D. J. Tildesley, (see above).

    D. Frenkel and B. Smit, (see above).

    U. Gasser, E. R. Weeks, A. Schofield, P.N. Pusey, and D. A. Weitz, Science 292 258-262
    (2001). (This paper deals with experiments on hard-sphere-like colloids.)

    Z. D. Cheng, W. B. Russell, P. M. Chaikin, Nature, 401 (6756): 893-895 OCT 28 1999.


    (This paper deals with experiments on hard-sphere-like colloids.)

    II
    2. Molecular Dynamics (MD) simulations of the glass-forming liquid.

    Glass is widely present in our daily life: it is a very versatile material, easily produced
    and manipulated on an industrial scale. And yet a microscopic understanding of this
    state of matter and of how the glass forms still remains a challenge for condensed matter
    physicists. Nobel prize Philip W. Anderson, wrote in 1995: “The deepest and most
    interesting unsolved problem in solid state theory is probably the theory of the nature of
    glass and the glass transition.” He added, “This could be the next breakthrough in the
    coming decade.” And yet, more than twenty years later, physicists still disagree about
    the nature of glass and on how it forms. At the heart of this puzzle lies the intriguing
    fact that the glass displays properties of both solids and liquids. Despite its rigidity, the
    microscopic structure of a glass has the same disordered arrangement of molecules and
    atoms as a liquid.

    Possible studies (others are possible as well):

    • Learn to operate LAMMPS MD code.

    • Generate 10-50 high-temperature (T =2000K) CuZr liquid samples using LAMMPS.

    • Cooling these samples with a rate of 1K/ps to achieve the glass states.

    • Collaborate with the SVM group to study the machine learning glass transition tem-
    perature.

    References:
    Acta Physica Sinica 69 (6), 066101 (2020).

    III
    3. Machine learning glass transition temperature of a metallic alloy.

    Despite a great deal of experimental and theoretical investigation, a complete understand-


    ing of the glass transition is still far out of reach. None of the numerous theories covers all
    the phenomenology and a common consensus around “the” theory of the glass transition
    is certainly still lacking in the physics community. This case of study is aim to collaborate
    with the MD group to study the machine learning glass transition temperature.

    Possible studies (others are possible as well):

    • Transform data to the format of an SVM package (see paper by Wu et al. below).

    • Using random partition tricks for the training set.

    References:
    Chih-Wei Hsu, Chih-Chung Chang, and Chih-Jen Lin, A Practical Guide to Support
    Vector Classification, National Taiwan University.
    Sci. China-Phys. Mech. Astron. 63, 276122 (2020).

    IV

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