Open AccessArticle
An Open-Source Toolbox for PEM Fuel Cell Simulation
Computation 2018, 6(2), 38; https://doi.org/10.3390/computation6020038 -
Abstract
In this paper, an open-source toolbox that can be used to accurately predict the distribution of the major physical quantities that are transported within a proton exchange membrane (PEM) fuel cell is presented. The toolbox has been developed using the Open Source Field
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In this paper, an open-source toolbox that can be used to accurately predict the distribution of the major physical quantities that are transported within a proton exchange membrane (PEM) fuel cell is presented. The toolbox has been developed using the Open Source Field Operation and Manipulation (OpenFOAM) platform, which is an open-source computational fluid dynamics (CFD) code. The base case results for the distribution of velocity, pressure, chemical species, Nernst potential, current density, and temperature are as expected. The plotted polarization curve was compared to the results from a numerical model and experimental data taken from the literature. The conducted simulations have generated a significant amount of data and information about the transport processes that are involved in the operation of a PEM fuel cell. The key role played by the concentration constant in shaping the cell polarization curve has been explored. The development of the present toolbox is in line with the objectives outlined in the International Energy Agency (IEA, Paris, France) Advanced Fuel Cell Annex 37 that is devoted to developing open-source computational tools to facilitate fuel cell technologies. The work therefore serves as a basis for devising additional features that are not always feasible with a commercial code. Full article
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Open AccessArticle
Modeling the Adaptive Immunity and Both Modes of Transmission in HIV Infection
Computation 2018, 6(2), 37; https://doi.org/10.3390/computation6020037 -
Abstract
Human immunodeficiency virus (HIV) is a retrovirus that causes HIV infection and over time acquired immunodeficiency syndrome (AIDS). It can be spread and transmitted through two fundamental modes, one by virus-to-cell infection, and the other by direct cell-to-cell transmission. In this paper, we
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Human immunodeficiency virus (HIV) is a retrovirus that causes HIV infection and over time acquired immunodeficiency syndrome (AIDS). It can be spread and transmitted through two fundamental modes, one by virus-to-cell infection, and the other by direct cell-to-cell transmission. In this paper, we propose a new mathematical model that incorporates both modes of transmission and takes into account the role of the adaptive immune response in HIV infection. We first show that the proposed model is mathematically and biologically well posed. Moreover, we prove that the dynamical behavior of the model is fully determined by five threshold parameters. Furthermore, numerical simulations are presented to confirm our theoretical results. Full article
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Open AccessArticle
Shannon Entropy in Atoms: A Test for the Assessment of Density Functionals in Kohn-Sham Theory
Computation 2018, 6(2), 36; https://doi.org/10.3390/computation6020036 -
Abstract
Electron density is used to compute Shannon entropy. The deviation from the Hartree–Fock (HF) of this quantity has been observed to be related to correlation energy. Thus, Shannon entropy is here proposed as a valid quantity to assess the quality of an energy
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Electron density is used to compute Shannon entropy. The deviation from the Hartree–Fock (HF) of this quantity has been observed to be related to correlation energy. Thus, Shannon entropy is here proposed as a valid quantity to assess the quality of an energy density functional developed within Kohn–Sham theory. To this purpose, results from eight different functionals, representative of Jacob’s ladder, are compared with accurate results obtained from diffusion quantum Monte Carlo (DMC) computations. For three series of atomic ions, our results show that the revTPSS and the PBE0 functionals are the best, whereas those based on local density approximation give the largest discrepancy from DMC Shannon entropy. Full article
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Open AccessArticle
Asymptotic Behavior of Exact Exchange for Slabs: Beyond the Leading Order
Computation 2018, 6(2), 35; https://doi.org/10.3390/computation6020035 -
Abstract
Far outside the surface of slabs, the exact exchange (EXX) potential vx falls off as 1/z , if z denotes the direction perpendicular to the surface and the slab is localized around z=0 . Similarly, the EXX
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Far outside the surface of slabs, the exact exchange (EXX) potential vx falls off as 1/z , if z denotes the direction perpendicular to the surface and the slab is localized around z=0 . Similarly, the EXX energy density ex behaves as n/(2z) , where n is the electron density. Here, an alternative proof of these relations is given, in which the Coulomb singularity in the EXX energy is treated in a particularly careful fashion. This new approach allows the derivation of the next-to-leading order contributions to the asymptotic vx and ex . It turns out that in both cases, the corrections are proportional to 1/z2 in general. Full article
Open AccessArticle
Aerodynamic Optimization of Airfoil Profiles for Small Horizontal Axis Wind Turbines
Computation 2018, 6(2), 34; https://doi.org/10.3390/computation6020034 -
Abstract
The purpose of this study is the development of an automated two-dimensional airfoil shape optimization procedure for small horizontal axis wind turbines (HAWT), with an emphasis on high thrust and aerodynamically stable performance. The procedure combines the Computational Fluid Dynamics (CFD) analysis with
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The purpose of this study is the development of an automated two-dimensional airfoil shape optimization procedure for small horizontal axis wind turbines (HAWT), with an emphasis on high thrust and aerodynamically stable performance. The procedure combines the Computational Fluid Dynamics (CFD) analysis with the Response Surface Methodology (RSM), the Biobjective Mesh Adaptive Direct Search (BiMADS) optimization algorithm and an automatic geometry and mesh generation tool. In CFD analysis, a Reynolds Averaged Numerical Simulation (RANS) is applied in combination with a two-equation turbulence model. For describing the system behaviour under alternating wind conditions, a number of CFD 2D-RANS-Simulations with varying Reynolds numbers and wind angles are performed. The number of cases is reduced by the use of RSM. In the analysis, an emphasis is placed upon the role of the blade-to-blade interaction. The average and the standard deviation of the thrust are optimized by a derivative-free optimization algorithm to define a Pareto optimal set, using the BiMADS algorithm. The results show that improvements in the performance can be achieved by modifications of the blade shape and the present procedure can be used as an effective tool for blade shape optimization. Full article
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Open AccessArticle
Modeling Confined Cell Migration Mediated by Cytoskeleton Dynamics
Computation 2018, 6(2), 33; https://doi.org/10.3390/computation6020033 -
Abstract
Cell migration is an important biological process that has generated increasing interest during the last several years. This process is based on three phases: protrusion at the front end of the cell, de-adhesion at the rear end and contraction of the cell body,
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Cell migration is an important biological process that has generated increasing interest during the last several years. This process is based on three phases: protrusion at the front end of the cell, de-adhesion at the rear end and contraction of the cell body, all of them coordinated due to the polymerization/depolymerization of certain cytoskeletal proteins. The aim of this work is to present a mathematical model to simulate the actin polymerization/depolymerization process that regulates the final outcome of cell migration process, considering all the above phases, in a particular case: when the cell is confined in a microfluidic channel. Under these specific conditions, cell migration can be approximated by using one-dimensional simulations. We will propose a system of reaction–diffusion equations to simulate the behavior of the cytoskeletal proteins responsible for protrusion and contraction in the cell, coupled with the mechanical response of the cell, computing its deformations and stresses. Furthermore, a numerical procedure is presented in order to simulate the whole process in a moving and deformable domain corresponding to the cell body. Full article
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Open AccessArticle
Wind Pressure Distributions on Buildings Using the Coherent Structure Smagorinsky Model for LES
Computation 2018, 6(2), 32; https://doi.org/10.3390/computation6020032 -
Abstract
A subgrid-scale model based on coherent structures, called the Coherent Structure Smagorinsky Model (CSM), has been applied to a large eddy simulation to assess its performance in the prediction of wind pressure distributions on buildings. The study cases were carried out for the
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A subgrid-scale model based on coherent structures, called the Coherent Structure Smagorinsky Model (CSM), has been applied to a large eddy simulation to assess its performance in the prediction of wind pressure distributions on buildings. The study cases were carried out for the assessment of an isolated rectangular high-rise building and a building with a setback (both in a uniform flow) and an actual high-rise building in an urban city with turbulent boundary layer flow. For the isolated rectangular high-rise building in uniform flow, the CSM showed good agreement with both the traditional Smagorinsky Model (SM) and the experiments (values within 20%). For the building with a setback as well as the actual high-rise building in an urban city, both of which have a distinctive wind pressure distribution with large negative pressure caused by the complicated flow due to the strong influence of neighboring buildings, the CSM effectively gives more accurate results with less variation than the SM in comparison with the experimental results (within 20%). The CSM also yielded consistent peak pressure coefficients for all wind directions, within 20% of experimental values in a relatively high-pressure region of the case study of the actual high-rise building in an urban city. Full article
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Open AccessArticle
Application of High-Order Compact Difference Scheme in the Computation of Incompressible Wall-Bounded Turbulent Flows
Computation 2018, 6(2), 31; https://doi.org/10.3390/computation6020031 -
Abstract
In the present work, a highly efficient incompressible flow solver with a semi-implicit time advancement on a fully staggered grid using a high-order compact difference scheme is developed firstly in the framework of approximate factorization. The fourth-order compact difference scheme is adopted for
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In the present work, a highly efficient incompressible flow solver with a semi-implicit time advancement on a fully staggered grid using a high-order compact difference scheme is developed firstly in the framework of approximate factorization. The fourth-order compact difference scheme is adopted for approximations of derivatives and interpolations in the incompressible Navier–Stokes equations. The pressure Poisson equation is efficiently solved by the fast Fourier transform (FFT). The framework of approximate factorization significantly simplifies the implementation of the semi-implicit time advancing with a high-order compact scheme. Benchmark tests demonstrate the high accuracy of the proposed numerical method. Secondly, by applying the proposed numerical method, we compute turbulent channel flows at low and moderate Reynolds numbers by direct numerical simulation (DNS) and large eddy simulation (LES). It is found that the predictions of turbulence statistics and especially energy spectra can be obviously improved by adopting the high-order scheme rather than the traditional second-order central difference scheme. Full article
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Open AccessArticle
First Principles Study of Topochemical Effects and Electronic Structure Relationships between ANCl and A2N2Se (A = Zr, Ce) Assimilated to Pseudo-Binaries: {AN}Cl and {A2N2}Se
Computation 2018, 6(2), 30; https://doi.org/10.3390/computation6020030 -
Abstract
Topochemical and electronic structure relationships are shown upon going from ANCl to A2N2Se (A = Zr, Ce) through metathesis. The chalcogen Se (divalent) displacing halogen Cl (monovalent) modifies the arrangements of A–N monolayers within ANCl (…Cl|{AN}|Cl… sequences) to double
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Topochemical and electronic structure relationships are shown upon going from ANCl to A2N2Se (A = Zr, Ce) through metathesis. The chalcogen Se (divalent) displacing halogen Cl (monovalent) modifies the arrangements of A–N monolayers within ANCl (…Cl|{AN}|Cl… sequences) to double layers in A2N2Se (…Se|{A2N2}|Se… sequences). The investigation carried out in the framework of the quantum density functional theory DFT points to peculiar features pertaining to the dominant effect of the A–N covalent bond stronger than ionic A–Cl and ionocovalent A–Se, as identified from analyses of bonding from overlap integral, charge transfer, electron localization function mapping. Electronic density of states shows semi-conducting behavior due to the tetravalent character of A. The resulting overall pseudo-binary compounds are expressed formally with full ionization as {AN}Cl and {A2N2}Se. Full article
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Open AccessReview
Kohn Anomaly and Phase Stability in Group VB Transition Metals
Computation 2018, 6(2), 29; https://doi.org/10.3390/computation6020029 -
Abstract
In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately leads to the formation
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In the periodic table, only a few pure metals exhibit lattice or magnetic instabilities associated with Fermi surface nesting, the classical examples being α-U and Cr. Whereas α-U displays a strong Kohn anomaly in the phonon spectrum that ultimately leads to the formation of charge density waves (CDWs), Cr is known for its nesting-induced spin density waves (SDWs). Recently, it has become clear that a pronounced Kohn anomaly and the corresponding softening in the elastic constants is also the key factor that controls structural transformations and mechanical properties in compressed group VB metals—materials with relatively high superconducting critical temperatures. This article reviews the current understanding of the structural and mechanical behavior of these metals under pressure with an introduction to the concept of the Kohn anomaly and how it is related to the important concept of Peierls instability. We review both experimental and theoretical results showing different manifestations of the Kohn anomaly in the transverse acoustic phonon mode TA (ξ00) in V, Nb, and Ta. Specifically, in V the anomaly triggers a structural transition to a rhombohedral phase, whereas in Nb and Ta it leads to an anomalous reduction in yield strength. Full article
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Open AccessArticle
LES and Wind Tunnel Test of Flow around Two Tall Buildings in Staggered Arrangement
Computation 2018, 6(2), 28; https://doi.org/10.3390/computation6020028 -
Abstract
Wind flow structures and their consequent wind loads on two high-rise buildings in staggered arrangement are investigated by Large Eddy Simulation (LES). Synchronized pressure and flow field measurements by particle image velocimetry (PIV) are conducted in a boundary layer wind tunnel to validate
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Wind flow structures and their consequent wind loads on two high-rise buildings in staggered arrangement are investigated by Large Eddy Simulation (LES). Synchronized pressure and flow field measurements by particle image velocimetry (PIV) are conducted in a boundary layer wind tunnel to validate the numerical simulations. The instantaneous and time-averaged flow fields are analyzed and discussed in detail. The coherent flow structures in the building gap are clearly observed and the upstream building wake is found to oscillate sideways and meander down to the downstream building in a coherent manner. The disruptive effect on the downstream building wake induced by the upstream building is also observed. Furthermore, the connection between the upstream building wake and the wind loads on the downstream building is explored by the simultaneous data of wind pressures and wind flow fields. Full article
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Open AccessArticle
Testing Convergence of Different Free-Energy Methods in a Simple Analytical System with Hidden Barriers
Computation 2018, 6(2), 27; https://doi.org/10.3390/computation6020027 -
Abstract
In this work, we study the influence of hidden barriers on the convergence behavior of three free-energy calculation methods: well-tempered metadynamics (WTMD), adaptive-biasing forces (ABF), and on-the-fly parameterization (OTFP). We construct a simple two-dimensional potential-energy surfaces (PES) that allows for an exact analytical
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In this work, we study the influence of hidden barriers on the convergence behavior of three free-energy calculation methods: well-tempered metadynamics (WTMD), adaptive-biasing forces (ABF), and on-the-fly parameterization (OTFP). We construct a simple two-dimensional potential-energy surfaces (PES) that allows for an exact analytical result for the free-energy in any one-dimensional order parameter. Then we chose different CV definitions and PES parameters to create three different systems with increasing sampling challenges. We find that all three methods are not greatly affected by the hidden-barriers in the simplest case considered. The adaptive sampling methods show faster sampling while the auxiliary high-friction requirement of OTFP makes it slower for this case. However, a slight change in the CV definition has a strong impact in the ABF and WTMD performance, illustrating the importance of choosing suitable collective variables. Full article
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Open AccessReview
Recent Progress in First-Principles Methods for Computing the Electronic Structure of Correlated Materials
Computation 2018, 6(1), 26; https://doi.org/10.3390/computation6010026 -
Abstract
Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and
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Substantial progress has been achieved in the last couple of decades in computing the electronic structure of correlated materials from first principles. This progress has been driven by parallel development in theory and numerical algorithms. Theoretical development in combining ab initio approaches and many-body methods is particularly promising. A crucial role is also played by a systematic method for deriving a low-energy model, which bridges the gap between real and model systems. In this article, an overview is given tracing the development from the LDA+U to the latest progress in combining the GW method and (extended) dynamical mean-field theory (GW+EDMFT). The emphasis is on conceptual and theoretical aspects rather than technical ones. Full article
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Open AccessFeature PaperArticle
Dissipation Effects in Schrödinger and Quantal Density Functional Theories of Electrons in an Electromagnetic Field
Computation 2018, 6(1), 25; https://doi.org/10.3390/computation6010025 -
Abstract
Dissipative effects arise in an electronic system when it interacts with a time-dependent environment. Here, the Schrödinger theory of electrons in an electromagnetic field including dissipative effects is described from a new perspective. Dissipation is accounted for via the effective Hamiltonian approach in
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Dissipative effects arise in an electronic system when it interacts with a time-dependent environment. Here, the Schrödinger theory of electrons in an electromagnetic field including dissipative effects is described from a new perspective. Dissipation is accounted for via the effective Hamiltonian approach in which the electron mass is time-dependent. The perspective is that of the individual electron: the corresponding equation of motion for the electron or time-dependent differential virial theorem—the ‘Quantal Newtonian’ second law—is derived. According to the law, each electron experiences an external field comprised of a binding electric field, the Lorentz field, and the electromagnetic field. In addition, there is an internal field whose components are representative of electron correlations due to the Pauli exclusion principle and Coulomb repulsion, kinetic effects, and density. There is also an internal contribution due to the magnetic field. The response of the electron is governed by the current density field in which a damping coefficient appears. The law leads to further insights into Schrödinger theory, and in particular the intrinsic self-consistent nature of the Schrödinger equation. It is proved that in the presence of dissipative effects, the basic variables (gauge-invariant properties, knowledge of which determines the Hamiltonian) are the density and physical current density. Finally, a local effective potential theory of dissipative systems—quantal density functional theory (QDFT)—is developed. This constitutes the mapping from the interacting dissipative electronic system to one of noninteracting fermions possessing the same dissipation and basic variables. Attributes of QDFT are the separation of the electron correlations due to the Pauli exclusion principle and Coulomb repulsion, and the determination of the correlation contributions to the kinetic energy. Hence, Schrödinger theory in conjunction with QDFT leads to additional insights into the dissipative system. Full article
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Open AccessReview
A Review of Numerical Modelling of Multi-Scale Wind Turbines and Their Environment
Computation 2018, 6(1), 24; https://doi.org/10.3390/computation6010024 -
Abstract
Global demand for energy continues to increase rapidly, due to economic and population growth, especially for increasing market economies. These lead to challenges and worries about energy security that can increase as more users need more energy resources. Also, higher consumption of fossil
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Global demand for energy continues to increase rapidly, due to economic and population growth, especially for increasing market economies. These lead to challenges and worries about energy security that can increase as more users need more energy resources. Also, higher consumption of fossil fuels leads to more greenhouse gas emissions, which contribute to global warming. Moreover, there are still more people without access to electricity. Several studies have reported that one of the rapidly developing source of power is wind energy and with declining costs due to technology and manufacturing advancements and concerns over energy security and environmental issues, the trend is predicted to continue. As a result, tools and methods to simulate and optimize wind energy technologies must also continue to advance. This paper reviews the most recently published works in Computational Fluid Dynamic (CFD) simulations of micro to small wind turbines, building integrated with wind turbines, and wind turbines installed in wind farms. In addition, the existing limitations and complications included with the wind energy system modelling were examined and issues that needs further work are highlighted. This study investigated the current development of CFD modelling of wind energy systems. Studies on aerodynamic interaction among the atmospheric boundary layer or wind farm terrain and the turbine rotor and their wakes were investigated. Furthermore, CFD combined with other tools such as blade element momentum were examined. Full article
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Open AccessArticle
Ionic Liquids Treated within the Grand Canonical Adaptive Resolution Molecular Dynamics Technique
Computation 2018, 6(1), 23; https://doi.org/10.3390/computation6010023 -
Abstract
We use the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to examine the essential degrees of freedom necessary for reproducing the structural properties of the imidazolium class of ionic liquids. In this technique, the atomistic details are treated as an open sub-region
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We use the Grand Canonical Adaptive Resolution Molecular Dynamics Technique (GC-AdResS) to examine the essential degrees of freedom necessary for reproducing the structural properties of the imidazolium class of ionic liquids. In this technique, the atomistic details are treated as an open sub-region of the system while the surrounding environment is modelled as a generic coarse-grained model. We systematically characterize the spatial quantities such as intramolecular, intermolecular radial distribution functions, other structural and orientational properties of ILs. The spatial quantities computed in an open sub-region of the system are in excellent agreement with the equivalent quantities calculated in a full atomistic simulation, suggesting that the atomistic degrees of freedom outside the sub-region are negligible. The size of the sub-region considered in this study is 2 nm, which is essentially the size of a few ions. Insight from the study suggests that a higher degree of spatial locality seems to play a crucial role in characterizing the properties of imidazolium based ionic liquids. Full article
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Open AccessArticle
Optimal Data-Driven Estimation of Generalized Markov State Models for Non-Equilibrium Dynamics
Computation 2018, 6(1), 22; https://doi.org/10.3390/computation6010022 -
Abstract
There are multiple ways in which a stochastic system can be out of statistical equilibrium. It might be subject to time-varying forcing; or be in a transient phase on its way towards equilibrium; it might even be in equilibrium without us noticing it,
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There are multiple ways in which a stochastic system can be out of statistical equilibrium. It might be subject to time-varying forcing; or be in a transient phase on its way towards equilibrium; it might even be in equilibrium without us noticing it, due to insufficient observations; and it even might be a system failing to admit an equilibrium distribution at all. We review some of the approaches that model the effective statistical behavior of equilibrium and non-equilibrium dynamical systems, and show that both cases can be considered under the unified framework of optimal low-rank approximation of so-called transfer operators. Particular attention is given to the connection between these methods, Markov state models, and the concept of metastability, further to the estimation of such reduced order models from finite simulation data. All these topics bear an important role in, e.g., molecular dynamics, where Markov state models are often and successfully utilized, and which is the main motivating application in this paper. We illustrate our considerations by numerical examples. Full article
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Open AccessArticle
The Role of Conformational Entropy in the Determination of Structural-Kinetic Relationships for Helix-Coil Transitions
Computation 2018, 6(1), 21; https://doi.org/10.3390/computation6010021 -
Abstract
Coarse-grained molecular simulation models can provide significant insight into the complex behavior of protein systems, but suffer from an inherently distorted description of dynamical properties. We recently demonstrated that, for a heptapeptide of alanine residues, the structural and kinetic properties of a simulation
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Coarse-grained molecular simulation models can provide significant insight into the complex behavior of protein systems, but suffer from an inherently distorted description of dynamical properties. We recently demonstrated that, for a heptapeptide of alanine residues, the structural and kinetic properties of a simulation model are linked in a rather simple way, given a certain level of physics present in the model. In this work, we extend these findings to a longer peptide, for which the representation of configuration space in terms of a full enumeration of sequences of helical/coil states along the peptide backbone is impractical. We verify the structural-kinetic relationships by scanning the parameter space of a simple native-biased model and then employ a distinct transferable model to validate and generalize the conclusions. Our results further demonstrate the validity of the previous findings, while clarifying the role of conformational entropy in the determination of the structural-kinetic relationships. More specifically, while the global, long timescale kinetic properties of a particular class of models with varying energetic parameters but approximately fixed conformational entropy are determined by the overarching structural features of the ensemble, a shift in these kinetic observables occurs for models with a distinct representation of steric interactions. At the same time, the relationship between structure and more local, faster kinetic properties is not affected by varying the conformational entropy of the model. Full article
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Open AccessArticle
Implications of PCCA+ in Molecular Simulation
Computation 2018, 6(1), 20; https://doi.org/10.3390/computation6010020 -
Abstract
Upon ligand binding or during chemical reactions the state of a molecular system changes in time. Usually we consider a finite set of (macro-) states of the system (e.g., ‘bound’ vs. ‘unbound’), although the process itself takes place in a continuous space. In
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Upon ligand binding or during chemical reactions the state of a molecular system changes in time. Usually we consider a finite set of (macro-) states of the system (e.g., ‘bound’ vs. ‘unbound’), although the process itself takes place in a continuous space. In this context, the formula χ=XA connects the micro-dynamics of the molecular system to its macro-dynamics. χ can be understood as a clustering of micro-states of a molecular system into a few macro-states. X is a basis of an invariant subspace of a transfer operator describing the micro-dynamics of the system. The formula claims that there is an unknown linear relation A between these two objects. With the aid of this formula we can understand rebinding effects, the electron flux in pericyclic reactions, and systematic changes of binding rates in kinetic ITC experiments. We can also analyze sequential spectroscopy experiments and rare event systems more easily. This article provides an explanation of the formula and an overview of some of its consequences. Full article
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Open AccessArticle
Effect of Carbon Concentration on the Sputtering of Carbon-Rich SiC Bombarded by Helium Ions
Computation 2018, 6(1), 19; https://doi.org/10.3390/computation6010019 -
Abstract
Silicon carbide (SiC) is considered as an important material for nuclear engineering due to its excellent properties. Changing the carbon content in SiC can regulate and control its elastic and thermodynamic properties, but a simulation study of the effect of carbon content on
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Silicon carbide (SiC) is considered as an important material for nuclear engineering due to its excellent properties. Changing the carbon content in SiC can regulate and control its elastic and thermodynamic properties, but a simulation study of the effect of carbon content on the sputtering (caused by the helium ions) of SiC is still lacking. In this work, we used the Monte-Carlo and molecular dynamics simulation methods to study the effects of carbon concentration, incidence energy, incident angle, and target temperature on the sputtering yield of SiC. The results show that the incident ions’ energy and angle have a significant effect on sputtering yield of SiC when the carbon concentration in SiC is around 62 at %, while the target temperature has a little effect on the sputtering yield of SiC. Our work might provide theoretical support for the experimental research and engineering application of carbon fiber-reinforced SiC that be used as the plasma-facing material in tokamak fusion reactors. Full article
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