Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Alcohol fuelVarious alcohols are used as fuel for internal combustion engines. The first four aliphatic alcohols (methanol, ethanol, propanol, and butanol) are of interest as fuels because they can be synthesized chemically or biologically, and they have characteristics which allow them to be used in internal combustion engines. The general chemical formula for alcohol fuel is CnH2n+1OH. Most methanol is produced from natural gas, although it can be produced from biomass using very similar chemical processes.
Pressure swing adsorptionPressure swing adsorption (PSA) is a technique used to separate some gas species from a mixture of gases (typically air) under pressure according to the species' molecular characteristics and affinity for an adsorbent material. It operates at near-ambient temperature and significantly differs from the cryogenic distillation commonly used to separate gases. Selective adsorbent materials (e.g., zeolites, (aka molecular sieves), activated carbon, etc.) are used as trapping material, preferentially adsorbing the target gas species at high pressure.
Diamond simulantA diamond simulant, diamond imitation or imitation diamond is an object or material with gemological characteristics similar to those of a diamond. Simulants are distinct from synthetic diamonds, which are actual diamonds exhibiting the same material properties as natural diamonds. Enhanced diamonds are also excluded from this definition. A diamond simulant may be artificial, natural, or in some cases a combination thereof.
Blood diamondBlood diamonds (also called conflict diamonds, brown diamonds, hot diamonds, or red diamonds) are diamonds mined in a war zone and sold to finance an insurgency, an invading army's war efforts, terrorism, or a warlord's activity. The term is used to highlight the negative consequences of the diamond trade in certain areas, or to label an individual diamond as having come from such an area. Diamonds mined during the 20th–21st century civil wars in Angola, Ivory Coast, Sierra Leone, Liberia, Guinea, and Guinea-Bissau have been given the label.
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.
Synthetic diamondLab-grown diamond (LGD; also called laboratory-grown, laboratory-created, man-made, artisan-created, artificial, synthetic, or cultured diamond) is diamond that is produced in a controlled technological process (in contrast to naturally formed diamond, which is created through geological processes and obtained by mining). Unlike diamond simulants (imitations of diamond made of superficially similar non-diamond materials), synthetic diamonds are composed of the same material as naturally formed diamonds – pure carbon crystallized in an isotropic 3D form – and share identical chemical and physical properties.
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.
Porous mediumIn materials science, a porous medium or a porous material is a material containing pores (voids). The skeletal portion of the material is often called the "matrix" or "frame". The pores are typically filled with a fluid (liquid or gas). The skeletal material is usually a solid, but structures like foams are often also usefully analyzed using concept of porous media. A porous medium is most often characterised by its porosity. Other properties of the medium (e.g.
AdsorptionAdsorption is the adhesion of atoms, ions or molecules from a gas, liquid or dissolved solid to a surface. This process creates a film of the adsorbate on the surface of the adsorbent. This process differs from absorption, in which a fluid (the absorbate) is dissolved by or permeates a liquid or solid (the absorbent). Adsorption is a surface phenomenon and the adsorbate does not penetrate through the surface and into the bulk of the adsorbent, while absorption involves transfer of the absorbate into the volume of the material, although adsorption does often precede absorption.
