Module 3

EXPERIMENTAL DESIGNS

Topic- Continuum/meso/micro scale

approaches for numerical simulation
 Multiscale modeling
• Multiscale modeling or multiscale mathematics is the field of solving problems that have
important features at multiple scales of time and/or space.
• Important problems include multiscale modeling of fluids, solids, polymers, proteins, nucleic
acids as well as various physical and chemical phenomena (like adsorption, chemical
reactions, diffusion)
• An example of such problems involve the Navier-Stokes equations for incompressible fluid flow.
 Continuum mechanics
• Continuum mechanics is a branch of mechanics that deals with the mechanical behavior of materials
modeled as a continuous mass rather than as discrete particles.
• A continuum model assumes that the substance of the object completely fills the space it occupies.
• This ignores the fact that matter is made of atoms, however provides a sufficiently accurate description
of matter on length scales much greater than that of inter-atomic distances.
• The concept of a continuous medium allows for intuitive analysis of bulk matter by using differential
equations that describe the behavior of such matter according to physical laws, such as mass
conservation, momentum conservation, and energy conservation.
• Continuum mechanics deals with the physical properties of solids and fluids which are independent of
any particular coordinate system in which they are observed.
• These properties are then represented by tensors, which are mathematical objects with the property of
being independent of coordinate systems.
• This permits definition of physical properties at any point in the continuum, according to
mathematically convenient continuous functions.
• The theories of elasticity, plasticity and fluid mechanics are based on the concepts of continuum
mechanics.
• The concept of a continuum underlies the mathematical framework for studying large-scale forces
and deformations in materials.
• Although materials are composed of discrete atoms and molecules, separated by empty space or
microscopic cracks and crystallographic defects, physical phenomena can often be modeled by
considering a substance distributed throughout some region of space.
• A continuum is a body that can be continually sub-divided into infinitesimal elements with local
material properties defined at any particular point.
• Properties of the bulk material can therefore be described by continuous functions, and their
evolution can be studied using the mathematics of calculus.
• Apart from the assumption of continuity, two other independent assumptions are often employed
in the study of continuum mechanics.
• These are homogeneity (assumption of identical properties at all locations) and isotropy
(assumption of directionally invariant vector properties).
• If these auxiliary assumptions are not globally applicable, the material may be segregated into
sections where they are applicable in order to simplify the analysis.
• For more complex cases, one or both of these assumptions can be dropped. In these cases,
computational methods are often used to solve the differential equations describing the evolution
of material properties.
Example-Modelling
 Continuum/meso/micro scale approaches
• Materials surround us—from raw materials such as metal ores in the earth, protein biomaterials in
our bodies to functional materials that power electronic devices.
• Science and engineering demands the utmost of materials, and increasingly their properties are
being tested quickly and efficiently using computer modelling
• Modelling materials-related processes is not simple, as the underlying phenomena span an
enormous range of lengths and timescales.
• For example, although metal corrosion is initiated by electron movements that occur within
trillionths of a second, it takes minutes for the first surface layers to form rust and it can take years
or centuries for the destructive effects to become significant.
• The levels of information in computational materials science are generally classified into four regimes.
• First, at the quantum scale: theoretical calculations and practical experiments describe how electrons
behave in atoms, exposing the nature of chemical bonding from which material properties derive; such
detailed computations are limited to relatively small groups of several hundred atoms, which are now
detailing the behaviour of electrons at the attosecond.
• Second, at the atomistic level: molecular-dynamic calculations simulate movements of millions of atoms
and molecules according to known electromagnetic principles; movement can be simulated only for brief
periods (billionths of a second).
• Third, at the mesoscopic scale, computations replace thousands of atoms with an average property, such
as mass density, charge or temperature, allowing physical simulations to proceed for longer (from
nanoseconds to microseconds).
• Fourth, at the macroscopic scale: millions of particles are treated as a continuous distribution, and
physical properties are solved using classical thermodynamic and kinetic equations. This allows
researchers to simulate processes, such as flow through a pipeline or the efficiency of a turbine, in real
time.
Example:Predicting better implants
• Biomedical implants are increasingly important for ageing populations, but current implants
suffer from the stress-shielding effect.
• Replacing parts of the skeleton with stiff metal implants shields living bone cells from their
accustomed mechanical loads, diminishing bone density, mineralization and strength.
Elastically softer materials are thus needed.
• In implants such as artificial hip joints, titanium alloys are widely used because of their strength
and low toxicity. Titanium implants can be made softer by solidifying them into a crystal
structure called the beta phase. However, beta-phase titanium alloys are difficult to make
because of their reduced stability.
• Instead of an experimental search filled with trial and error, it is possible to use theory-guided
design of biomedical materials to screen systematically a series of titanium-niobium alloys for
beta-phase stability using quantum-mechanics based computations, and then to use the
thermodynamic quantities derived from these calculations as the basis for macroscopic
modelling of elastic behaviour.
• This approach predicted the design of alloys with roughly half the stiffness of current implants
— promising to reduce pain for the millions of patients who receive hip transplants each year. It
also opens opportunities for theory-guided design of future biomedical products.
MICRO, MESO, AND MACRO APPROACHES IN SOCIAL
RESEARCHES

• Micro-level research studies individuals and one-on-one interactions, meso-level research studies
groups, and macro-level research studies institutions and policies
Micro-level
• Use prior micro-level theories to study the association between age at first alcohol use and
suicidal ideation among high school students.
• In this study, the researchers found that age at first alcohol use has been linked with a number of
mental health problems among adolescents.
• Additionally, adolescents who started having alcohol before age 13 were more likely to
experience suicidal ideation.
Meso-level
• At the meso-level, social scientists tend to study the experiences of groups and the interactions
between groups.
• In a study conducted by Anne Nordberg and Regina Praetorius, young people from minority
groups and their interactions with police and law enforcement were.
• The researchers found 4 themes in the data related the interactions between young people and law
enforcement: dangerous, controlling, prejudiced, and ineffective interactions.
• This research offers social workers a better insight into what minority youth often experience
when they encounter law enforcement.
Macro-level
• Social workers who conduct macro-level research study interactions at the broadest level, such as
interactions between and across nations, states, or cultural systems.
• One example of macro-level research can be seen in an article by UTA’s Richard Hoefer and
colleagues.
• These researchers examined the impact of state policy on teen dating violence prevalence.
• By comparing laws across a number of states, Hoefer, Black, and Ricard learned that states with
higher median income in 2009 had a significantly lower incidence of teen dating violence than
states with lower median income.
Research models-Physical model

• A physical model is a physical object shaped to look like the represented phenomenon, usually
built to scale e.g. atoms, molecules, skeletons, organs, animals, insects, sculptures, small-scale
vehicles or buildings, life-size prototype products.
• They can also include 3-dimensional alternatives for two-dimensional representations e.g. a
physical model of a picture or photograph.
Theoretical models
• In this case, the term model is used loosely to refer to any theory phrased in formal, speculative or
symbolic styles.
• They generally consist of a set of assumptions about some concept or system; are often
formulated, developed and named on the basis of an analogy between the object, or system that it
describes and some other object or different system; and they are considered an approximation that
is useful for certain purposes.
• Theoretical models are often used in biology, chemistry, physics and psychology.
Mathematical model
• A mathematical model refers to the use of mathematical equations to depict relationships between
variables, or the behaviour of persons, groups, communities, cultural groups, nations, etc.
• It is an abstract model that uses mathematical language to describe the behaviour of a system.
• They are used particularly in the natural sciences and engineering disciplines (such as physics,
biology, and electrical engineering) but also in the social sciences (such as economics, sociology
and political science). Types of mathematical models include trend (time series), stochastic, causal
and path models.
• Examples include models of population and economic growth, weather forecasting and the
characterisation of large social networks.
Mechanical (or computer) models
• Mechanical (or computer) models tend to use concepts from the natural sciences, particularly
physics, to provide analogues for social behaviour.
• They are often an extension of mathematical models.
• Many computer-simulation models have shown how a research problem can be investigated
through sequences of experiments e.g. game models; microanalytic simulation models (used to
examine the effects of various kinds of policy on e.g. the demographic structure of a population);
models for predicting storm frequency, or tracking a hurricane.
Symbolic interactionist Models
• These models are used to untangle meanings that individuals give to symbols that they use or
encounter.
• They are generally simulation models, i.e. they are based on artificial (contrived) situations, or
structured concepts that correspond to real situations.
• They are characterised by symbols, change, interaction and empiricism and are often used to
examine human interaction in social settings.