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.
Molecular modelA molecular model is a physical model of an atomistic system that represents molecules and their processes. They play an important role in understanding chemistry and generating and testing hypotheses. The creation of mathematical models of molecular properties and behavior is referred to as molecular modeling, and their graphical depiction is referred to as molecular graphics. The term, "molecular model" refer to systems that contain one or more explicit atoms (although solvent atoms may be represented implicitly) and where nuclear structure is neglected.
Electrochemical engineeringElectrochemical engineering is the branch of chemical engineering dealing with the technological applications of electrochemical phenomena, such as electrosynthesis of chemicals, electrowinning and refining of metals, flow batteries and fuel cells, surface modification by electrodeposition, electrochemical separations and corrosion.
Energy storageEnergy storage is the capture of energy produced at one time for use at a later time to reduce imbalances between energy demand and energy production. A device that stores energy is generally called an accumulator or battery. Energy comes in multiple forms including radiation, chemical, gravitational potential, electrical potential, electricity, elevated temperature, latent heat and kinetic. Energy storage involves converting energy from forms that are difficult to store to more conveniently or economically storable forms.
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.
Molecular graphicsMolecular graphics is the discipline and philosophy of studying molecules and their properties through graphical representation. IUPAC limits the definition to representations on a "graphical display device". Ever since Dalton's atoms and Kekulé's benzene, there has been a rich history of hand-drawn atoms and molecules, and these representations have had an important influence on modern molecular graphics. Colour molecular graphics are often used on chemistry journal covers artistically.
Stationary fuel-cell applicationsStationary fuel-cell applications (or stationary fuel-cell power systems) are applications for fuel cells that are either connected to the electric grid (distributed generation) to provide supplemental power and as emergency power system for critical areas, or installed as a grid-independent generator for on-site service. In 2012 more than 45,700 fuel-cell systems were shipped all over the world — in residential homes, hospitals, nursing homes, hotels, office buildings, schools, utility power plants.
Metal–air electrochemical cellA metal–air electrochemical cell is an electrochemical cell that uses an anode made from pure metal and an external cathode of ambient air, typically with an aqueous or aprotic electrolyte. During discharging of a metal–air electrochemical cell, a reduction reaction occurs in the ambient air cathode while the metal anode is oxidized. The specific capacity and energy density of metal–air electrochemical cells is higher than that of lithium-ion batteries, making them a prime candidate for use in electric vehicles.
Fuel cellA fuel cell is an electrochemical cell that converts the chemical energy of a fuel (often hydrogen) and an oxidizing agent (often oxygen) into electricity through a pair of redox reactions. Fuel cells are different from most batteries in requiring a continuous source of fuel and oxygen (usually from air) to sustain the chemical reaction, whereas in a battery the chemical energy usually comes from substances that are already present in the battery. Fuel cells can produce electricity continuously for as long as fuel and oxygen are supplied.
Fuel cell vehicleA fuel cell vehicle (FCV) or fuel cell electric vehicle (FCEV) is an electric vehicle that uses a fuel cell, sometimes in combination with a small battery or supercapacitor, to power its onboard electric motor. Fuel cells in vehicles generate electricity generally using oxygen from the air and compressed hydrogen. Most fuel cell vehicles are classified as zero-emissions vehicles that emit only water and heat. As compared with internal combustion vehicles, hydrogen vehicles centralize pollutants at the site of the hydrogen production, where hydrogen is typically derived from reformed natural gas.
