• Band-crossing is a quantum dynamical behavior that contributes to important physics and chemistry phenomena such as quantum tunneling, Berry connection, chemical reaction etc. (imperial.ac.uk)
  • In addition to being a platform for investigating mechanically driven phenomena in materials physics, this work is a foundation to explore the potential of recent advances in data-driven modeling. (usc.edu)
  • Of interest to us are machine learning advances that may enhance our approaches to solve computational materials physics problems. (usc.edu)
  • Krishna Garikipati is a computational scientist whose work draws upon nonlinear physics, applied mathematics and numerical methods. (usc.edu)
  • Jingjie Yeo's research focuses on interdisciplinary studies of material and biological phenomena by advancing multiscale, multi-physics computational methods and simulations. (cornell.edu)
  • These problems are intriguing and challenging at the same time as it is accompanied by rapid changes in scales, multi-physics, geometrical complexities, and fascinating chemical phenomena. (sdsmt.edu)
  • We don't do experiments but I do see the role of computational complexity similar to theoretical physics, trying to model the world we live in. (computationalcomplexity.org)
  • When you study how, for example, a molecule adsorbs on a surface," Tonner explains, "other scientists will often describe that phenomenon with methods from physics, solid state theory, or band structures. (electroiq.com)
  • In addition, students may take the courses on Computational Physics: PS-427 (3 credit). (jnu.ac.in)
  • Recent technological breakthroughs, such as ultra-fast pulsed lasers, high-performance computing and crystallography of macromolecules, helped to improve the experimental tools of physicists, biologists, and chemists working, in particular, in the area of chemical and biological physics. (cecam.org)
  • Often atomic-level details are known from experiments in chemical and biological physics these days. (cecam.org)
  • Pacific Northwest National Laboratory (PNNL) researchers have pioneered the field of computational chemistry, with over 30 years of enduring and impactful research integrating theory and experimentation under the Condensed Phase and Interfacial Chemical Physics program. (pnnl.gov)
  • Our researchers develop methods for understanding the physics and chemistry of intermolecular interactions to reliably reproduce experimental observables, extending our understanding of chemical reactivity from the molecular scale to collective phenomena in complex systems. (pnnl.gov)
  • 2]. Initially, the effects of various turbulence models with modified constants are examined without introducing the breakup phenomena in the computational physics. (asme.org)
  • The PhD programme in Theoretical Physics with specialization in Computational Biology is engaged in constructing mathematical models and theories that describe physical reality with emphasis on biology and biophysics. (lu.se)
  • After a survey of computational psychiatry methods, the book covers biologically detailed models of working memory and decision making and computational models of cognitive control. (mit.edu)
  • Molecular modelling is an area of chemistry in which researchers use computational methods to determine what happens in chemical phenomena at the atomic level. (aalto.fi)
  • A very recent interest of his is the development of methods for data-driven computational science. (usc.edu)
  • Our activities encompass both practical problems and the development of novel computational methods when needed. (utwente.nl)
  • Adjoint methods en-able the highly desirable transition from numerical simulation to deterministic (derivative-based nonlinear) optimization as they provide sensitivity informa-tion of target functionals with respect to a potentially very large number of parameters with a computational complexity that is independent of this num-ber. (dagstuhl.de)
  • Computational Methods in Applied Mathematics, Bd. (oeaw.ac.at)
  • But applications beyond the capability of classical force-field methods include such fundamental processes as electronic transitions (photon absorption, non-linear spectroscopy), electron transport phenomena and proton transfer. (cecam.org)
  • Advances in computational methods for solving and understanding heat transfer problems continue to be important because heat transfer topics and related phenomena are commonly of a complex nature and different mechanisms like heat conduction, convection, turbulence, thermal radiation and phase change as well as chemical reactions may occur simultaneously. (witpress.com)
  • In engineering design and development, reliable and accurate computational methods are requested to replace or complement expensive and time consuming experimental trial an error work. (witpress.com)
  • Nevertheless, to further progress in computational methods requires developments in theoretical and predictive procedures - both basic and innovative - and in applied research. (witpress.com)
  • His research topics are enhancement of heat transfer in compact heat exchangers, computational methods of convective flow and heat transfer in complex narrow geometries, combustion-related heat transfer including thermal radiation, gas turbine heat transfer (impinging jets, film cooling, ribbed ducts), evaporation and condensation in plate heat exchangers, thermal imaging techniques, PIV, and multiscale and multiphysics transport phenomena in fuel cells. (witpress.com)
  • This provides the groundwork for PNNL's signature capabilities in developing and applying computational methods to study the properties and processes of systems in complex environments. (pnnl.gov)
  • Our Computational and Theoretical Chemistry Institute is a premier international center for scalable computational chemistry software and methods development. (pnnl.gov)
  • In the past, a serious obstacle to capitalizing on such computational power has been that the methods available for solving the necessary equations were poorly suited to implementation on massively parallel supercomputers. (ercim.eu)
  • Then we make those proteins using microbiological and biochemical methods, and characterize them with all kinds of physical and chemical techniques. (uoguelph.ca)
  • Reduction of waste production in chemical processes is the idea of greener chemistry by using less toxic or benign methods and eliminating purification steps. (auburn.edu)
  • Computational methods using quantum chemistry have allowed the compilation of a self-consistent database for the EAs of polynuclear aromatic compounds. (spectroscopyonline.com)
  • The state of the art in computational chemistry has advanced sufficiently that the calculations derived from the electronic configurations of the molecules of interest can approach the accuracy of data produced by experimental methods (1,2). (spectroscopyonline.com)
  • Our research is based upon theory and computational methods that are able to capture industrially relevant conditions including multiphysics, complex geometries, and other phenomena. (uwaterloo.ca)
  • The combination of new time- and spatial-resolved experimental methods combined with computational and theoretical approaches is required to determine the complex nonlinear and time-varying response to deformations which is often also non-homogeneous. (lu.se)
  • We mostly used molecular mechanics (MM) in order to model the protein-ligand interactions, which is more approximate than quantum-mechanical (QM) methods, but necessary to reduce the computational cost when doing calculations on protein-ligand systems, which often contain tens of thousand of atoms. (lu.se)
  • We also saw how a combination of theoretical and experimental methods can shed light on phenomena like entropy-entropy compensation and halogen bonding. (lu.se)
  • We have developed a general theoretical and computational framework for large scale simulations of these mechano-chemical phenomena. (usc.edu)
  • Force-field-based simulations can handle large systems and are several orders of magnitude faster (and computational cheaper) than quantum-based calculations. (cecam.org)
  • We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. (lu.se)
  • It is thus regarded as an example of emergent phenomena 13 and the term 'swarm intelligence' has been coined to describe this idea. (nature.com)
  • CFD-ACE+ solver allows for coupled heat and mass transport along with complex multi-step gas-phase and surface reactions which makes it especially useful for designing and optimizing semiconductor equipment and processes such as chemical vapor deposition (CVD). (wikipedia.org)
  • Application of conservation laws to calculation of flow rates, chemical composition, and heat requirements of non-reactive and reactive systems typical of processes involving lignocellulosic biomass. (washington.edu)
  • Develop a model to illustrate that Energy and Matter Changes of energy and matter in a system can be described in terms of energy and matter flows into, out of, and within that system. ">the release or absorption of energy PS1.A: Structure and Properties of Matter A stable molecule has less energy than the same set of atoms separated; one must provide at least this energy in order to take the molecule apart. PS1.B: Chemical Reactions Chemical processes, their rates, and whether or not energy is stored or released can be understood in terms of the collisions of molecules and the rearrangements of atoms into new molecules, with consequent changes in the sum of all bond energies in the set of molecules that are matched by changes in kinetic energy. ">from a chemical reaction system depends upon the changes in total bond energy. (nextgenscience.org)
  • Apply scientific principles and evidence to provide an explanation about Patterns Different patterns may be observed at each of the scales at which a system is studied and can provide evidence for causality in explanations of phenomena. ">the effects of changing the temperature or concentration PS1.B: Chemical Reactions Chemical processes, their rates, and whether or not energy is stored or released can be understood in terms of the collisions of molecules and the rearrangements of atoms into new molecules, with consequent changes in the sum of all bond energies in the set of molecules that are matched by changes in kinetic energy. ">of the reacting particles on the rate at which a reaction occurs. (nextgenscience.org)
  • Computational complexity is neither, rather an attempt to understand fundamental processes that occur in the universe, much like other sciences. (computationalcomplexity.org)
  • But many fundamental biological processes that involve, for example, the conversion of light into energy forms that are usable for chemical transformations are quantum mechanical in their nature. (cecam.org)
  • Many phenomena and processes in nature, science, technology and economy are today modeled mathematically, and these models are used for control, prediction and optimization. (ercim.eu)
  • Computer-based representation of physical systems and phenomena such as chemical processes. (bvsalud.org)
  • The focus of modern neuroscience on cognitive processes has relegated to behavior the epiphenomenal status of neural processing and the difficulties generated by this interpretation have encouraged the use of computational models. (bvsalud.org)
  • Coulson and Richardson's Chemical Engineering: Volume 1A: Fluid Flow: Fundamentals and Applications, Seventh Edition, covers momentum transfer (fluid flow) which is one of the three main transport processes of interest to chemical engineers. (lu.se)
  • CFD-ACE+ was used by the Indian Institute of Technology Bombay to model the interplay of multiphysics phenomena involved in microfluidic devices such as fluid flow, structure, surface and interfaces etc. (wikipedia.org)
  • Prof. Abukhdeir is also a founding member of the Computational Multiphysics Research Group . (uwaterloo.ca)
  • Towards rational algorithmic design of collagen-based biomaterials through multiscale computational modeling. (cornell.edu)
  • Chamakuri, Nagaiah (2015) A multiscale computational model of spatially resolved calcium cycling in cardiac myocytes: from detailed cleft dynamics to the whole cell concentration profiles. (oeaw.ac.at)
  • The article underscores the potential of OpenMolcas to advance the field of computational chemistry and foster transformative discoveries across diverse scientific disciplines. (lu.se)
  • In order to probe these steps and gain new insights, computational modeling employing computational chemistry and chemical engineering principles from the atomistic to macroscopic levels is a potent tool. (auburn.edu)
  • In the rest of the world, molecular modelling is an important part of product development in the chemical and technology industries. (aalto.fi)
  • My research interests are in the areas of computational ​​continuum mechanics, nanomechanics and material modelling at nano- and macro scale, molecular dynamic simulation and peridynamics. (lu.se)
  • This dissertation discusses the development of a mathematical model for predicting skin permeability of volatile compounds using the fundamental principles of transport phenomena and thermodynamics. (cdc.gov)
  • CFD-ACE+ is a commercial computational fluid dynamics solver developed by ESI Group. (wikipedia.org)
  • His research fields include computational fluid dynamics, kinetic equations, hyperbolic conservation laws, high frequency waves, quantum dynamics, and uncertainty quantification - fields in which he has published over 150 papers. (imperial.ac.uk)
  • The main subject of his research activity is the study of multiphase dispersed systems, with particular interest to the investigation of fluid dynamic aspects, both at macro and micro scale, mass transfer, surface phenomena and population balances. (polito.it)
  • In many cases the research work was based on computational fluid dynamics, but supplemented by proper modeling of microscale phenomena or surface interactions. (polito.it)
  • He was head of research unit in past National Research Projects focused on multiphase dispersed systems (PRIN2003, PRIN2006) and participated in European projects as coordinator of the aspects related to computational fluid dynamics. (polito.it)
  • EN] The influence of fluid dynamic conditions on the oxygen transport through mixed ionic-electronic membranes was studied experimentally and numerically. (upv.es)
  • A computational model was built and enabled to systematically evaluate the effect of the fluid dynamic conditions on O-2 separation process. (upv.es)
  • Efficient computation occurs not just in computers but in biological systems, physical systems, chemical systems, economic systems and much more. (computationalcomplexity.org)
  • The human desire for meaningful numerical simulation of physical, chemical, biological, economical, financial (etc.) phenomena in CSEF has been increasing with the growing performance of the continuously improving computer systems. (dagstuhl.de)
  • Most calculations on large chemical and/or biological molecules use classical molecular dynamics up to now. (cecam.org)
  • 1. Although such a 'blow-up' phenomenon provides an approximate description for biological aggregation, it is not entirely realistic that the whole population collapses to a single point. (nature.com)
  • In particular, to reduce the computational complexity of the process of selecting the optimal temperature difference and target low-pressure variables that can enhance energy efficiency, the algorithm employs the Monte Carlo method. (bvsalud.org)
  • Researchers at the Ecole Nationale Superieure d'Arts et Metiers used CFD-ACE+ to simulate the rapid thermal chemical vapor deposition (RTCVD) process. (wikipedia.org)
  • They also used CFD-ACE+ to model transparent conductive oxide (TCO) thin film deposition with ultrasonic spray chemical vapor deposition (CVD). (wikipedia.org)
  • In my last two posts on Computational Theory, I first explained the Church-Turing Thesis which can be summarized as the idea that all (full-featured) computers are equivalent. (millennialstar.org)
  • I then went on to summarize some Computational Theory principles we can study and research once we assume that the Church-Turing Thesis is true. (millennialstar.org)
  • Here we have our first interaction of epistemology and computational theory. (millennialstar.org)
  • The idea that Computational Theory is really an empirical science will probably make you a bit dizzy for a while. (millennialstar.org)
  • We are a computational group focusing on the theory and simulation of physical phenomena which span wide spatial and dynamical scales, from photoexcitations of electrons to the dynamics of structure formation of biomolecular systems. (utwente.nl)
  • In the last few years, the computational chemistry and solid state theory communities have solved the problem of parallelizing their codes to operate efficiently on high-performance computing systems. (electroiq.com)
  • The development of new computational tools and theory is one of the cross-cutting themes of the Interfacial Dynamics in Radioactive Environments and Materials (IDREAM) Energy Frontier Research Center. (pnnl.gov)
  • One thrust of the Chemical Transformations Initiative aimed to build predictive theory capabilities and computational tools for modeling selective electrochemical hydrogenation of surrogate bio-oil. (pnnl.gov)
  • Computational psychiatry applies computational modeling and theoretical approaches to psychiatric questions, focusing on building mathematical models of neural or cognitive phenomena relevant to psychiatric diseases. (mit.edu)
  • Computational Psychiatry is a wonderful introduction to the perspectives and computational approaches that are now fundamental to neuropsychiatry. (mit.edu)
  • This book illustrates how computational approaches increase theoretical rigor, advance translation, and yield unexpected insights into neural mechanisms, complex behaviors, and psychopathology. (mit.edu)
  • Computational Psychiatry offers a promising framework grounded in the dynamics of neural circuits and provides an accessible and up-to-date guide to exciting new computational approaches to mental disorders. (mit.edu)
  • The main mission of the graduate program is to train the next generation of chemical engineers that will make important discoveries, develop new technologies, and apply innovative approaches to solve problems related to the production or use of drugs, food, chemicals, fuel and other products. (stonybrook.edu)
  • Dr. Ralf Tonner and his research group at the University of Marburg are addressing the challenge of designing functional materials in an unusual way - by applying approaches based on computational chemistry. (electroiq.com)
  • In a new publication in WIREs Computational Molecular Science , Tonner and his collaborator Lisa Pecher highlight the ability of computational chemistry approaches using high-performance computing to reveal interesting phenomena that occur between organic molecules and surfaces. (electroiq.com)
  • Presented model successfully describes the relevant transport phenomena, and provides a priori predictions on polymerization rate, and film thickness on complex substrate geometries for a polymerization reaction with known kinetic data. (iyte.edu.tr)
  • By employing advanced algorithms and state-of-the-art methodologies, OpenMolcas provides a valuable tool for investigating chemical reactivity, spectroscopy, and materials science. (lu.se)
  • Some specific problems he has been thinking about recently are: (1) mathematical models of patterning and morphogenesis in developmental biology, (2) mathematical and physical modeling of tumor growth, and (3) mechano-chemically driven phenomena in materials, such as phase transformations and stress-influenced mass transport. (usc.edu)
  • With additional techniques from machine learning and computational biology, he investigates phenomena related to the human microbiome as a living material for engineering purposes. (cornell.edu)
  • A. Bouteville, "Numerical Simulation Applied to Chemical Vapour Deposition Process: Rapid Thermal CVD and Spray CVD," Journal of Optoelectronics and Advanced Materials, Vol. 7, No. 2, April 2005, p. 599 - 606. (wikipedia.org)
  • Kai Hencken, Dmitry Shmelev, Oliver Fritz, "Modeling and Simulation of High-Current Constricted Vacuum Arcs Driven by a Strong Magnetic Field in 3D," ISPC-20 Proceeding, International Plasma Chemical Society, Philadelphia, Pennsylvania. (wikipedia.org)
  • Furthermore, we expect our approach to provide new insights into complex interfacial phenomena in ASSBs. (rsc.org)
  • This has opened up new insights to our earlier, large-scale computational investigations of mechano-chemically phase transforming materials systems. (usc.edu)
  • From this perspective, Tonner is interested in exploring whether understanding chemical reactions - how atoms bond together into molecules and react when brought into contact with one another - can offer new and useful insights. (electroiq.com)
  • Peggy Seriès is Senior Lecturer in Computational Neuroscience and Psychiatry at the Institute for Adaptive and Neural Computation at the University of Edinburgh. (mit.edu)
  • The MS degree in Chemical and Molecular Engineering is primarily a degree for students who wish to equip themselves with a more solid foundation in the principles of chemical and molecular engineering for further advanced study or pursuing a career as professional engineers. (stonybrook.edu)
  • The PhD degree in Chemical and Molecular Engineering provides a thorough grounding in the fundamental principles of chemical engineering, as well as an intensive research experience. (stonybrook.edu)
  • In this talk, I will start with the brief introduction of first principles electronic structure calculations in perovskite materials, and how it could be connected to the Computational Screening for achieving highly efficient and stable solar cell materials [1-3]. (iisc.ac.in)
  • The book focused on studying the abstract science of the computational universe-its phenomena and principles-and showing how this helps us make progress on a whole variety of problems in science. (wolfram.com)
  • The field of chemical computation attempts to model computational behavior that arises when molecules, typically nucleic acids, are mixed together. (dagstuhl.de)
  • By modeling this physical phenomenon at different levels of specificity, different operative computational behavior is observed. (dagstuhl.de)
  • Using computing resources at the High-Performance Computing Center Stuttgart (HLRS), one of three German national supercomputing centers that make up the Gauss Centre for Supercomputing, Tonner models phenomena that happen at the atomic and subatomic scale to understand how factors such as molecular structure, electronic properties, chemical bonding, and interactions among atoms affect a material's behavior. (electroiq.com)
  • We review a series of studies focused on the mechanical behavior of materials, especially deformation and fracture, and how these phenomena can be modeled using a combination of molecular dynamics and machine learning, to generate a novel simulated evolutionary process that offers directed adaptation of biomaterial properties. (mrs.org)
  • But my first crucial discovery was that this is not the case, and that in fact even remarkably simple programs can produce extremely complex behavior-that reproduces all sorts of phenomena we see in nature. (wolfram.com)
  • The objective of this work was to review the concept of behavior by a selectionist approach and propose a connectionist computational model that operates integrally with its neurophysiological bases. (bvsalud.org)
  • Computational Complexity: Is Complexity Math or Science? (computationalcomplexity.org)
  • But how about theoretical computer science and in particular computational complexity? (computationalcomplexity.org)
  • Computational Complexity studies the power and limitations of efficient computation. (computationalcomplexity.org)
  • However, computational exploration of magnetic materials is challenging due to the complexity of their electronic and magnetic states. (mrs.org)
  • The Chemical and Molecular Engineering program, in the College of Engineering and Applied Sciences, offers graduate work leading to the Master of Science and Doctor of Philosophy degrees. (stonybrook.edu)
  • The faculty in the Chemical and Molecular Engineering program are actively involved in research in different areas and work with graduate students on projects that have both applied and fundamental aspects. (stonybrook.edu)
  • Chemical and Molecular Engineering department offers admission to M.S. and Ph.D. programs. (stonybrook.edu)
  • Increasing computing power has made it possible for computational chemistry and quantum chemistry to describe real molecular systems. (electroiq.com)
  • The Center for Molecular Electrocatalysis uses computational chemistry to understand the interconversion of electrical energy and chemical bonds through precise control of proton and electron transfers. (pnnl.gov)
  • Computational chemistry solves some of the most complex challenges in chemistry using the power of computers and providing insight into chemical, material, and geochemical problems at the molecular and nanoscale level. (pnnl.gov)
  • Computational chemistry can now provide chemists with ready access to modern theoretical tools capable of determining molecular structures, molecular spectra, and energetics, and of elucidating reaction pathways and chemical reaction products. (spectroscopyonline.com)
  • This new publication highlights the expanded capabilities and improved performance of OpenMolcas, empowering researchers to address complex molecular systems and explore complex chemical phenomena with enhanced accuracy and efficiency. (lu.se)
  • This is essential for molecular recognition, binding, gating, signal the case in protein (micro-)crystals and precipitates, which are transduction, transport, and chemical transformation in all living increasingly being studied with solid-state NMR techniques.5 systems. (lu.se)
  • Theoretical chemistry and computational modeling help scientists in the Institute for Integrated Catalysis better understand the structure and properties of working catalysts, informing preparation of novel catalysts with novel reaction routes. (pnnl.gov)
  • The number of chemicals to which the human population can be exposed is extremely high such that only a small fraction can be studied experimentally. (cdc.gov)
  • We are proud to announce the publication of a new review article that showcases the latest features of OpenMolcas, an advanced computational chemistry software developed by researchers in the division of computational chemistry and a large web of collaborators across the world. (lu.se)
  • So is efficient computation purely an abstract mathematical object or is it trying to model a real world phenomenon? (computationalcomplexity.org)
  • Rather it will in effect be "mined" by searching the abstract computational universe of possible simple programs. (wolfram.com)
  • In the present work, a computational modeling strategy has been developed that accounts for the key physical phenomena responsible for densification of porous preforms using microwave heating. (ornl.gov)
  • SPS offers Ph.D. in three streams, namely, Physical Sciences, Chemical Sciences and Mathematics. (jnu.ac.in)
  • It solves the conservation equations of mass, momentum, energy, chemical species and other scalar transport equations using the finite volume method. (wikipedia.org)
  • Construct and revise an explanation PS1.A: Structure and Properties of Matter The periodic table orders elements horizontally by the number of protons in the atom's nucleus and places those with similar chemical properties in columns. The repeating patterns of this table reflect patterns of outer electron states. PS1.B: Chemical Reactions The fact that atoms are conserved, together with knowledge of the chemical properties of the elements involved, can be used to describe and predict chemical reactions. ">for the outcome of a simple chemical reaction based on the outermost electron states of atoms, Patterns Different patterns may be observed at each of the scales at which a system is studied and can provide evidence for causality in explanations of phenomena. ">trends in the periodic table, and knowledge of the patterns PS1.A: Structure and Properties of Matter The periodic table orders elements horizontally by the number of protons in the atom's nucleus and places those with similar chemical properties in columns. The repeating patterns of this table reflect patterns of outer electron states. PS1.B: Chemical Reactions The fact that atoms are conserved, together with knowledge of the chemical properties of the elements involved, can be used to describe and predict chemical reactions. ">of chemical properties. (nextgenscience.org)
  • Clarification Statement: Examples of chemical reactions could include the reaction of sodium and chlorine, of carbon and oxygen, or of carbon and hydrogen. (nextgenscience.org)
  • Clarification Statement: Emphasis is on the idea that a chemical reaction is a system that affects the energy change. (nextgenscience.org)
  • Assessment Boundary: Assessment does not include calculating the total bond energy changes during a chemical reaction from the bond energies of reactants and products. (nextgenscience.org)
  • Refine the design of a chemical system Stability and Change Much of science deals with constructing explanations of how things change and how they remain stable. ">by specifying a change in conditions PS1.B: Chemical Reactions In many situations, a dynamic and condition-dependent balance between a reaction and the reverse reaction determines the numbers of all types of molecules present. ETS1.C: Optimizing the Design Solution Criteria may need to be broken down into simpler ones that can be approached systematically, and decisions about the priority of certain criteria over others (trade-offs) may be needed. ">that would produce increased amounts of products at equilibrium. (nextgenscience.org)
  • The major goal of this study is to develop a computational model which describes all relevant transport phenomena occurring in iCVD process, and which is capable to predict the polymer film thickness at different deposition conditions for flat and/or non-flat substrates in a 3D reactor geometry. (iyte.edu.tr)
  • However, the competing effects of chemical kinetics and gas transport are known to result in non-uniform densification as the outer surfaces of the preform experience faster depositions compared to the core. (ornl.gov)
  • The high-accuracy model allowed characterizing the O-2 transport phenomena and understanding the different factors governing the overall process, e.g. by using different membrane thicknesses, sweep gases or vacuum. (upv.es)
  • As will be dis- cussed in more detail later, the chemical mass transport across gas, liquid/ tissue, and blood phases of the airways, as determined by these properties, was conceptualized in terms of the overall mass-transport coefficient ( K g) as a measure of the conductivity of a chemical across the three phases. (cdc.gov)
  • Material properties emerge from phenomena on scales ranging from angstroms to meters. (lu.se)
  • A Finite Element Analysis (FEA)-based 3D computational model, which can be applied to a variety number of iCVD reactor and substrate geometries, has been developed in the study. (iyte.edu.tr)
  • Specifically, a chemical kinetics model has been formulated for Silicon Carbide (SiC) deposition from MTS/H2 precursor. (ornl.gov)
  • At Aalto, we create a model that represents the phenomenon to be studied. (aalto.fi)
  • The Patlak-Keller-Segel equation is a canonical model of chemotaxis to describe self-organized aggregation of organisms interacting with chemical signals. (nature.com)
  • This model treats the density of organisms ρ ( r , t ) and the concentration of chemical attractants c ( r , t ) as continuous variables, where r denotes spatial coordinates and t means time, and describes the interplay between them. (nature.com)
  • The present model is validated with the experimental data as well as computational data of Pei et al. (asme.org)
  • The model stands out for contextualizing neural processing as part of the response, addressing the behavioral phenomenon as a whole that needs to be explained in its most different levels of analysis. (bvsalud.org)
  • Thesis (Doctoral)--İzmir Institute of Technology:Chemical Engineering. (iyte.edu.tr)
  • In other words, Turing used the Church-Turing Thesis to assert the Computational Nature of Reality. (millennialstar.org)
  • In this thesis, a case study is conducted for an excess letdown elbow piping in the chemical and volume control system of a Pressurized Water Reactor (PWR) under thermal fatigue degradation mechanisms, which is a dominant failure mechanism for passive components, such as RCPB components. (illinois.edu)
  • Assessment Boundary: Assessment is limited to chemical reactions involving main group elements and combustion reactions. (nextgenscience.org)
  • This, in turn, enables the researchers to infer interactions among nuclei as well as interactions between electrons and nuclei, factors that are critical to understanding chemical bonds and reactions. (electroiq.com)
  • The book can be used as a textbook by students and as a reference for scientists and clinicians interested in applying computational models to diagnosis and treatment strategies. (mit.edu)
  • No one ever expects for scientists to one day announce "we've found this strange phenomenon that apparently can't be described mathematically! (millennialstar.org)
  • Thomas L. Starr, Weijie Xu, "Modeling of Chemical Vapor Deposited Zirconia for Thermal Barrier and Environmental Barrier Coatings Archived 2016-03-03 at the Wayback Machine," US Department of Energy, 16th Annual Conference on Fossil Energy Materials, April 22-24, 2002. (wikipedia.org)
  • And my key realization was that the computational universe of simple programs (such as cellular automata) provides an immensely rich source for such modeling. (wolfram.com)
  • In May 2001, the Navy released a revision to this air dispersion modeling study to correct a computational error (IT 2001). (cdc.gov)
  • Functional levels make it possible to understand why behavioral phenomena exist, while topographic levels describe how morphophysiological mechanisms implement the response. (bvsalud.org)
  • An independent experimental study performed by a collaborative group supported these computational findings. (auburn.edu)
  • Our research teams are also developing quantum algorithms to study computational chemistry on quantum computers. (pnnl.gov)
  • These are proteins within cellular membranes that interact with light to create chemical energy (a phenomenon studied by a branch of biophysics called bioenergetics) or a cellular signal, for example, in vision. (uoguelph.ca)
  • millisecond range, can be detected via their effects on the The relative positions of protein atoms undergo thermal fluctua- isotropic chemical shift.3 But this still leaves a significant time tions under the influence of interactions within the protein and scale gap, 10-8-10-5 s, that cannot be probed directly by with the solvent. (lu.se)
  • He aims to characterize and predict the mechanical, chemical, optical, and electrical structure-function relationships of polymers, bio-polymers, and bio-inspired materials of various morphologies. (cornell.edu)
  • and computational tools. (washington.edu)
  • Israeli government investment arm the Israel Innovation Authority (IIA) has approved the establishment of the CRISPR-IL consortium, which will focus on the integration of artificial intelligence (AI) and CRISPR technologies to develop advanced computational tools for genome editing, IIA announced Wednesday. (weizmann-usa.org)
  • In the dissertation presented, the catalytic phenomena of enzyme and electrolysis is elucidated with computational chemistry tools. (auburn.edu)
  • Then, either through knowledge of the basic science of the computational universe, or by some kind of explicit search, one will find a system that achieves this objective-often in ways no human would ever imagine or come up with. (wolfram.com)