Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
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.
Water resourcesWater resources are natural resources of water that are potentially useful for humans, for example as a source of drinking water supply or irrigation water. 97% of the water on Earth is salt water and only three percent is fresh water; slightly over two-thirds of this is frozen in glaciers and polar ice caps. The remaining unfrozen freshwater is found mainly as groundwater, with only a small fraction present above ground or in the air. Natural sources of fresh water include surface water, under river flow, groundwater and frozen water.
Water scarcityWater scarcity (closely related to water stress or water crisis) is the lack of fresh water resources to meet the standard water demand. There are two types of water scarcity namely physical and economic water scarcity. Physical water scarcity is where there is not enough water to meet all demands, including that needed for ecosystems to function. Arid areas for example Central and West Asia, and North Africa often experience physical water scarcity.
Water footprintA water footprint shows the extent of water use in relation to consumption by people. The water footprint of an individual, community, or business is defined as the total volume of fresh water used to produce the goods and services consumed by the individual or community or produced by the business. Water use is measured in water volume consumed (evaporated) and/or polluted per unit of time. A water footprint can be calculated for any well-defined group of consumers (e.g.
Theoretical chemistryTheoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy.
Key sizeIn cryptography, key size, key length, or key space refer to the number of bits in a key used by a cryptographic algorithm (such as a cipher). Key length defines the upper-bound on an algorithm's security (i.e. a logarithmic measure of the fastest known attack against an algorithm), because the security of all algorithms can be violated by brute-force attacks. Ideally, the lower-bound on an algorithm's security is by design equal to the key length (that is, the algorithm's design does not detract from the degree of security inherent in the key length).
Public-key cryptographyPublic-key cryptography, or asymmetric cryptography, is the field of cryptographic systems that use pairs of related keys. Each key pair consists of a public key and a corresponding private key. Key pairs are generated with cryptographic algorithms based on mathematical problems termed one-way functions. Security of public-key cryptography depends on keeping the private key secret; the public key can be openly distributed without compromising security.
WaterWater is an inorganic compound with the chemical formula . It is a transparent, tasteless, odorless, and nearly colorless chemical substance, and it is the main constituent of Earth's hydrosphere and the fluids of all known living organisms (in which it acts as a solvent). It is vital for all known forms of life, despite not providing food energy, or organic micronutrients. Its chemical formula, , indicates that each of its molecules contains one oxygen and two hydrogen atoms, connected by covalent bonds.
Key managementKey management refers to management of cryptographic keys in a cryptosystem. This includes dealing with the generation, exchange, storage, use, crypto-shredding (destruction) and replacement of keys. It includes cryptographic protocol design, key servers, user procedures, and other relevant protocols. Key management concerns keys at the user level, either between users or systems. This is in contrast to key scheduling, which typically refers to the internal handling of keys within the operation of a cipher.
Water conservationWater conservation includes all the policies, strategies and activities to sustainably manage the natural resource of fresh water, to protect the hydrosphere, and to meet the current and future human demand (thus avoiding water scarcity). Population, household size and growth and affluence all affect how much water is used. Factors such as climate change have increased pressures on natural water resources especially in manufacturing and agricultural irrigation.
Water conflictWater conflict or water war is a term describing a conflict between countries, states, or groups over the rights to access water resources. The United Nations recognizes that water disputes result from opposing interests of water users, public or private. A wide range of water conflicts appear throughout history, though rarely are traditional wars waged over water alone. Instead, water has long been a source of tension and one of the causes for conflicts.
Transition metalIn chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. The lanthanide and actinide elements (the f-block) are called inner transition metals and are sometimes considered to be transition metals as well. Since they are metals, they are lustrous and have good electrical and thermal conductivity.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Water supplyWater supply is the provision of water by public utilities, commercial organisations, community endeavors or by individuals, usually via a system of pumps and pipes. Public water supply systems are crucial to properly functioning societies. These systems are what supply drinking water to populations around the globe. Aspects of service quality include continuity of supply, water quality and water pressure. The institutional responsibility for water supply is arranged differently in different countries and regions (urban versus rural).
Bottled waterBottled water is drinking water (e.g., well water, distilled water, mineral water, or spring water) packaged in plastic or glass water bottles. Bottled water may be carbonated or not. Sizes range from small single serving bottles to large carboys for water coolers. Although vessels to bottle and transport water were part of the earliest human civilizations, bottling water began in the United Kingdom with the first water bottling at the Holy Well in 1622.
Transition metal carbene complexA transition metal carbene complex is an organometallic compound featuring a divalent organic ligand. The divalent organic ligand coordinated to the metal center is called a carbene. Carbene complexes for almost all transition metals have been reported. Many methods for synthesizing them and reactions utilizing them have been reported. The term carbene ligand is a formalism since many are not derived from carbenes and almost none exhibit the reactivity characteristic of carbenes.
Public key infrastructureA public key infrastructure (PKI) is a set of roles, policies, hardware, software and procedures needed to create, manage, distribute, use, store and revoke digital certificates and manage public-key encryption. The purpose of a PKI is to facilitate the secure electronic transfer of information for a range of network activities such as e-commerce, internet banking and confidential email.
Water–gas shift reactionThe water–gas shift reaction (WGSR) describes the reaction of carbon monoxide and water vapor to form carbon dioxide and hydrogen: CO + H2O CO2 + H2 The water gas shift reaction was discovered by Italian physicist Felice Fontana in 1780. It was not until much later that the industrial value of this reaction was realized. Before the early 20th century, hydrogen was obtained by reacting steam under high pressure with iron to produce iron oxide and hydrogen.
Water industryThe water industry provides drinking water and wastewater services (including sewage treatment) to residential, commercial, and industrial sectors of the economy. Typically public utilities operate water supply networks. The water industry does not include manufacturers and suppliers of bottled water, which is part of the beverage production and belongs to the food sector. The water industry includes water engineering, operations, water and wastewater plant construction, equipment supply and specialist water treatment chemicals, among others.
