Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Stress–strain curveIn engineering and materials science, a stress–strain curve for a material gives the relationship between stress and strain. It is obtained by gradually applying load to a test coupon and measuring the deformation, from which the stress and strain can be determined (see tensile testing). These curves reveal many of the properties of a material, such as the Young's modulus, the yield strength and the ultimate tensile strength. Generally speaking, curves representing the relationship between stress and strain in any form of deformation can be regarded as stress–strain curves.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Infinitesimal strain theoryIn continuum mechanics, the infinitesimal strain theory is a mathematical approach to the description of the deformation of a solid body in which the displacements of the material particles are assumed to be much smaller (indeed, infinitesimally smaller) than any relevant dimension of the body; so that its geometry and the constitutive properties of the material (such as density and stiffness) at each point of space can be assumed to be unchanged by the deformation.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Deformation (engineering)In engineering, deformation refers to the change in size or shape of an object. Displacements are the absolute change in position of a point on the object. Deflection is the relative change in external displacements on an object. Strain is the relative internal change in shape of an infinitesimally small cube of material and can be expressed as a non-dimensional change in length or angle of distortion of the cube. Strains are related to the forces acting on the cube, which are known as stress, by a stress-strain curve.
DislocationIn materials science, a dislocation or Taylor's dislocation is a linear crystallographic defect or irregularity within a crystal structure that contains an abrupt change in the arrangement of atoms. The movement of dislocations allow atoms to slide over each other at low stress levels and is known as glide or slip. The crystalline order is restored on either side of a glide dislocation but the atoms on one side have moved by one position. The crystalline order is not fully restored with a partial dislocation.
Yield (engineering)In materials science and engineering, the yield point is the point on a stress-strain curve that indicates the limit of elastic behavior and the beginning of plastic behavior. Below the yield point, a material will deform elastically and will return to its original shape when the applied stress is removed. Once the yield point is passed, some fraction of the deformation will be permanent and non-reversible and is known as plastic deformation.
Necking (engineering)In engineering and materials science, necking is a mode of tensile deformation where relatively large amounts of strain localize disproportionately in a small region of the material. The resulting prominent decrease in local cross-sectional area provides the basis for the name "neck". Because the local strains in the neck are large, necking is often closely associated with yielding, a form of plastic deformation associated with ductile materials, often metals or polymers.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
