Molecular 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. The method is applied mostly in chemical physics, materials science, and biophysics.
In computational chemistry, molecular physics, and physical chemistry, the Lennard-Jones potential is an intermolecular pair potential. Out of all the intermolecular potentials, the Lennard-Jones potential is probably the one that has been the most extensively studied. It is considered an archetype model for simple yet realistic intermolecular interactions. The Lennard-Jones potential is often used as a building block in molecular models for more complex substances. Many studies of the idealized "Lennard-Jones substance" use the potential to understand the physical nature of matter.
Giovanni Ciccotti is an Italian physicist.
Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics or the computational chemistry software package used to implement this method.
Dissipative particle dynamics (DPD) is an off-lattice mesoscopic simulation technique which involves a set of particles moving in continuous space and discrete time. Particles represent whole molecules or fluid regions, rather than single atoms, and atomistic details are not considered relevant to the processes addressed. The particles' internal degrees of freedom are integrated out and replaced by simplified pairwise dissipative and random forces, so as to conserve momentum locally and ensure correct hydrodynamic behaviour. The main advantage of this method is that it gives access to longer time and length scales than are possible using conventional MD simulations. Simulations of polymeric fluids in volumes up to 100 nm in linear dimension for tens of microseconds are now common.
Daan Frenkel is a Dutch computational physicist in the Department of Chemistry at the University of Cambridge.
Kurt Binder was an Austrian theoretical physicist.
Aneesur Rahman was an Indian-born American physicist who pioneered the application of computational methods to physical systems. His 1964 paper on liquid argon studied a system of 864 argon atoms on a CDC 3600 computer, using a Lennard-Jones potential. His algorithms still form the basis for many codes written today. Moreover, he worked on a wide variety of problems, such as the microcanonical ensemble approach to lattice gauge theory, which he invented with David J E Callaway.
David Matthew Ceperley is a theoretical physicist in the physics department at the University of Illinois Urbana-Champaign or UIUC. He is a world expert in the area of Quantum Monte Carlo computations, a method of calculation that is generally recognised to provide accurate quantitative results for many-body problems described by quantum mechanics.
Sauro Succi is an Italian scientist, internationally credited for being one of the founders of the successful Lattice Boltzmann method for fluid dynamics and soft matter.
The following timeline starts with the invention of the modern computer in the late interwar period.
Path integral molecular dynamics (PIMD) is a method of incorporating quantum mechanics into molecular dynamics simulations using Feynman path integrals. In PIMD, one uses the Born–Oppenheimer approximation to separate the wavefunction into a nuclear part and an electronic part. The nuclei are treated quantum mechanically by mapping each quantum nucleus onto a classical system of several fictitious particles connected by springs governed by an effective Hamiltonian, which is derived from Feynman's path integral. The resulting classical system, although complex, can be solved relatively quickly. There are now a number of commonly used condensed matter computer simulation techniques that make use of the path integral formulation including centroid molecular dynamics (CMD), ring polymer molecular dynamics (RPMD), and the Feynman–Kleinert quasi-classical Wigner (FK–QCW) method. The same techniques are also used in path integral Monte Carlo (PIMC).
Dimitris Drikakis, PhD, FRAeS, CEng, is a Greek-British applied scientist, engineer and university professor. His research is multidisciplinary. It covers fluid dynamics, computational fluid dynamics, acoustics, heat transfer, computational science from molecular to macro scale, materials, machine learning, and emerging technologies. He has applied his research to diverse fields such as Aerospace & Defence, Biomedical, and Energy and Environment Sectors. He received The William Penney Fellowship Award by the Atomic Weapons Establishment to recognise his contributions to compressible fluid dynamics. He was also the winner of NEF's Innovator of the Year Award by the UK's Institute of Innovation and Knowledge Exchange for a new generation carbon capture nanotechnology that uses carbon nanotubes for filtering out carbon dioxide and other gases.
Takeshi Oka,, is a Japanese-American spectroscopist and astronomer specializing in the field of galactic astronomy, known as a pioneer of astrochemistry and the co-discoverer of interstellar trihydrogen cation . He is now R.A. Milliken Distinguished Service Emeritus Professor, Departments of Astronomy and Astrophysics, Chemistry; Enrico Fermi Institute; and the College of University of Chicago.
Branka Maria Ladanyi was a Yugoslavian-born Croatian-American physical chemist, who spent her career in the department of chemistry at Colorado State University. Her research focused on structure and dynamics of liquids, broadly defined, which she studied using theoretical and computational techniques.
Cynthia J. Jameson is an Emeritus Professor of Chemistry at the University of Illinois. She works on nuclear magnetic resonance spectroscopy and quantum chemistry. Jameson dedicated her academic career to supporting women scientists. She is a Fellow of the American Association for the Advancement of Science.
Mary Ann Ruth Mansigh Karlsen was an American computer programmer who was active in the 1950s in the use of scientific computers.
The Mie potential is an interaction potential describing the interactions between particles on the atomic level. It is mostly used for describing intermolecular interactions, but at times also for modeling intramolecular interaction, i.e. bonds.
William A. Lester, Jr. is an American chemist who is a professor of the graduate school at the University of California, Berkeley. He was awarded the National Organization for the Professional Advancement of Black Chemists and Chemical Engineers Percy L. Julian Award in 1979 and elected a Fellow of the American Association for the Advancement of Science in 2001.
Vibrational spectroscopic maps are a series of ab initio, semiempirical, or empirical models tailored to specific IR probes to describe vibrational solvatochromic effects on molecular spectra quantitatively.
