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.
Mathematical optimizationMathematical optimization (alternatively spelled optimisation) or mathematical programming is the selection of a best element, with regard to some criterion, from some set of available alternatives. It is generally divided into two subfields: discrete optimization and continuous optimization. Optimization problems arise in all quantitative disciplines from computer science and engineering to operations research and economics, and the development of solution methods has been of interest in mathematics for centuries.
Multi-objective optimizationMulti-objective optimization or Pareto optimization (also known as multi-objective programming, vector optimization, multicriteria optimization, or multiattribute optimization) is an area of multiple-criteria decision making that is concerned with mathematical optimization problems involving more than one objective function to be optimized simultaneously. Multi-objective is a type of vector optimization that has been applied in many fields of science, including engineering, economics and logistics where optimal decisions need to be taken in the presence of trade-offs between two or more conflicting objectives.
Global optimizationGlobal optimization is a branch of applied mathematics and numerical analysis that attempts to find the global minima or maxima of a function or a set of functions on a given set. It is usually described as a minimization problem because the maximization of the real-valued function is equivalent to the minimization of the function . Given a possibly nonlinear and non-convex continuous function with the global minima and the set of all global minimizers in , the standard minimization problem can be given as that is, finding and a global minimizer in ; where is a (not necessarily convex) compact set defined by inequalities .
Mechanical resonanceMechanical resonance is the tendency of a mechanical system to respond at greater amplitude when the frequency of its oscillations matches the system's natural frequency of vibration (its resonance frequency or resonant frequency) closer than it does other frequencies. It may cause violent swaying motions and potentially catastrophic failure in improperly constructed structures including bridges, buildings and airplanes. This is a phenomenon known as resonance disaster.
Sympathetic resonanceSympathetic resonance or sympathetic vibration is a harmonic phenomenon wherein a passive string or vibratory body responds to external vibrations to which it has a harmonic likeness. The classic example is demonstrated with two similarly-tuned tuning forks. When one fork is struck and held near the other, vibrations are induced in the unstruck fork, even though there is no physical contact between them. In similar fashion, strings will respond to the vibrations of a tuning fork when sufficient harmonic relations exist between them.
Molecular vibrationA molecular vibration is a periodic motion of the atoms of a molecule relative to each other, such that the center of mass of the molecule remains unchanged. The typical vibrational frequencies range from less than 1013 Hz to approximately 1014 Hz, corresponding to wavenumbers of approximately 300 to 3000 cm−1 and wavelengths of approximately 30 to 3 μm. For a diatomic molecule A−B, the vibrational frequency in s−1 is given by , where k is the force constant in dyne/cm or erg/cm2 and μ is the reduced mass given by .
Convex optimizationConvex optimization is a subfield of mathematical optimization that studies the problem of minimizing convex functions over convex sets (or, equivalently, maximizing concave functions over convex sets). Many classes of convex optimization problems admit polynomial-time algorithms, whereas mathematical optimization is in general NP-hard.
Acoustic resonanceAcoustic resonance is a phenomenon in which an acoustic system amplifies sound waves whose frequency matches one of its own natural frequencies of vibration (its resonance frequencies). The term "acoustic resonance" is sometimes used to narrow mechanical resonance to the frequency range of human hearing, but since acoustics is defined in general terms concerning vibrational waves in matter, acoustic resonance can occur at frequencies outside the range of human hearing.
Infrared spectroscopyInfrared spectroscopy (IR spectroscopy or vibrational spectroscopy) is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection. It is used to study and identify chemical substances or functional groups in solid, liquid, or gaseous forms. It can be used to characterize new materials or identify and verify known and unknown samples. The method or technique of infrared spectroscopy is conducted with an instrument called an infrared spectrometer (or spectrophotometer) which produces an infrared spectrum.
DampingDamping is an influence within or upon an oscillatory system that has the effect of reducing or preventing its oscillation. In physical systems, damping is produced by processes that dissipate the energy stored in the oscillation. Examples include viscous drag (a liquid's viscosity can hinder an oscillatory system, causing it to slow down; see viscous damping) in mechanical systems, resistance in electronic oscillators, and absorption and scattering of light in optical oscillators.
ForceIn physics, a force is an influence that can cause an object to change its velocity, i.e., to accelerate, unless counterbalanced by other forces. The concept of force makes the everyday notion of pushing or pulling mathematically precise. Because the magnitude and direction of a force are both important, force is a vector quantity. It is measured in the SI unit of newton (N) and often represented by the symbol F.
