Comparison of Accuracy and Convergence Rate between Equilibrium and Nonequilibrium Alchemical Transformations for Calculation of Relative Binding Free Energy

Estimation of protein-ligand binding affinity within chemical accuracy is one of the grand challenges in structure-based rational drug design. With the efforts over three decades, free energy methods based on equilibrium molecular dynamics （MD） simulations have become mature and are nowadays routinely applied in the community of computational chemistry. On the contrary, nonequilibrinm MD simulation methods have attracted less attention, despite their underlying rigor in mathematics and potential advantage in efficiency. In this work, the equilibrium and nonequilibrium simulation methods are compared in terms of accuracy and convergence rate in the calculations of relative binding free energies. The proteins studied are T4-lysozyme mutant L99A and COX-2. For each protein, two ligands are studied. The results show that the noneqnilibrium simulation method can be competitively as accurate as the equilibrium method, and the former is more efficient than the latter by considering the convergence rate with respect to the cost of wall clock time. In addition, Bennett acceptance ratio, which is a bidirectional post-processing method, converges faster than the unidirectional Jarzynski equality for the nonequilibrium simulations.

Numerical analysis for the free-boundary current reversal equilibrium in the AC plasma current operation in a tokamak

In recent decades, tokamak discharges with zero total toroidal current have been reported in tokamak experiments, and this is one of the key problems in alternating current(AC) operations.An efficient free-boundary equilibrium code is developed to investigate such advanced tokamak discharges with current reversal equilibrium configuration. The calculation results show that the reversal current equilibrium can maintain finite pressure and also has considerable effects on the position of the X-point and the magnetic separatrix shape, and hence also on the position of the strike point on the divertor plates, which is extremely useful for magnetic design, MHD stability analysis, and experimental data analysis etc. for the AC plasma current operation on tokamaks.

Kinetic equilibrium reconstruction with internal safety factor profile constraints on EAST tokamak

Reconstruction of plasma equilibrium plays an important role in the analysis and simulation of plasma experiments. The kinetic equilibrium reconstruction with pressure and edge current constraints has been employed on EAST tokamak. However, the internal safety factor(q) profile is not accurate. This paper proposes a new way of incorporating q profile constraints into kinetic equilibrium reconstruction. The q profile is yielded from the Polarimeter Interferometer(POINT)reconstruction. Virtual probes containing information on q profile constraints are added to inputs of the kinetic equilibrium reconstruction program to obtain the final equilibrium. The new equilibrium produces a more accurate internal q profile. This improved method would help analyze EAST experiments.

WEAK CONVERGENCE THEOREMS FOR GENERAL EQUILIBRIUM PROBLEMS AND VARIATIONAL INEQUALITY PROBLEMS AND FIXED POINT PROBLEMS IN BANACH SPACES

In this paper, we introduce two new iterative algorithms for finding a common element of the set of solutions of a general equilibrium problem and the set of solutions of the variational inequality for an inverse-strongly monotone operator and the set of common fixed points of two infinite families of relatively nonexpansive mappings or the set of common fixed points of an infinite family of relatively quasi-nonexpansive mappings in Banach spaces. Then we study the weak convergence of the two iterative sequences. Our results improve and extend the results announced by many others.

Strong Convergence of an Iterative Method for Generalized Mixed Equilibrium Problems and Fixed Point Problems

In this paper, we introduce a hybrid iterative method for finding a common element of the set of common solutions of generalized mixed equilibrium problems and the set of common fixed points of an finite family of nonexpansive mappings. Furthermore, we show a strong convergence theorem under some mild conditions.

Strong Convergence of a General Iterative Algorithm for Mixed Equilibrium, Variational Inequality and Common Fixed Points Problems

The aim of this paper, is to introduce and study a general iterative algorithm concerning the new mappings which the sequences generated by our proposed scheme converge strongly to a common element of the set of solutions of a mixed equilibrium problem, the set of common fixed points of a finite family of nonexpansive mappings and the set of solutions of the variational inequality for a relaxed cocoercive mapping in a real Hilbert space. In addition, we obtain some applications by using this result. The results obtained in this paper generalize and refine some known results in the current literature.

Strong convergence theorem for a generalized equilibrium problem and a k-strict pseudocontraction in Hilbert spaces

The main purpose of this paper is to study a new iterative algorithm for finding a common element of the set of solutions for a generalized equilibrium problem and the set of fixed points for a k-strict pseudocontractive mapping in the Hilbert space. The presented results extend and improve the corresponding results reported in the lit-erature.

STRONG CONVERGENCE THEOREMS FOR EQUILIBRIUM PROBLEM AND BREGMAN TOTALLY QUASI-ASYMPTOTICALLY NONEXPANSIVE MAPPING IN BANACH SPACES

In this paper, we propose a new hybrid iterative scheme for finding a common solution of an equilibrium problem and fixed point of Bregman totally quasi-asymptotically nonexpansive mapping in reflexive Banach spaces. Moreover, we prove some strong convergence theorems under suitable control conditions. Finally, the application to zero point problem of maximal monotone operators is given by the result.

Distributed Nash Equilibrium Seeking Strategies Under Quantized Communication

This paper is concerned with distributed Nash equi librium seeking strategies under quantized communication. In the proposed seeking strategy, a projection operator is synthesized with a gradient search method to achieve the optimization o players' objective functions while restricting their actions within required non-empty, convex and compact domains. In addition, a leader-following consensus protocol, in which quantized informa tion flows are utilized, is employed for information sharing among players. More specifically, logarithmic quantizers and uniform quantizers are investigated under both undirected and connected communication graphs and strongly connected digraphs, respec tively. Through Lyapunov stability analysis, it is shown that play ers' actions can be steered to a neighborhood of the Nash equilib rium with logarithmic and uniform quantizers, and the quanti fied convergence error depends on the parameter of the quan tizer for both undirected and directed cases. A numerical exam ple is given to verify the theoretical results.

CONVERGENCE ANALYSIS FOR SYSTEM OF EQUILIBRIUM PROBLEMS AND LEFT BREGMAN STRONGLY RELATIVELY NONEXPANSIVE MAPPING

In this paper, we prove strong convergence theorems for approximation of a fixed point of a left Bregman strongly relatively nonexpansive mapping which is also a solution to a finite system of equilibrium problems in the framework of reflexive real Banach spaces. We also discuss the approximation of a common fixed point of a family of left Bregman strongly nonexpansive mappings which is also solution to a finite system of equilibrium problems in reflexive real Banach spaces. Our results complement many known recent results in the literature.

Convergence Theorem of Hybrid Iterative Algorithm for Equilibrium Problems and Fixed Point Problems of Finite Families of Uniformly Asymptotically Nonexpansive Semigroups

Throughout this paper, we introduce a new hybrid iterative algorithm for finding a common element of the set of common fixed points of a finite family of uniformly asymptotically nonexpansive semigroups and the set of solutions of an equilibrium problem in the framework of Hilbert spaces. We then prove the strong convergence theorem with respect to the proposed iterative algorithm. Our results in this paper extend and improve some recent known results.

Equilibrium Strategy of the Pursuit-Evasion Game in Three-Dimensional Space

The pursuit-evasion game models the strategic interaction among players, attracting attention in many realistic scenarios, such as missile guidance, unmanned aerial vehicles, and target defense. Existing studies mainly concentrate on the cooperative pursuit of multiple players in two-dimensional pursuit-evasion games. However, these approaches can hardly be applied to practical situations where players usually move in three-dimensional space with a three-degree-of-freedom control. In this paper,we make the first attempt to investigate the equilibrium strategy of the realistic pursuit-evasion game, in which the pursuer follows a three-degree-of-freedom control, and the evader moves freely. First, we describe the pursuer's three-degree-of-freedom control and the evader's relative coordinate. We then rigorously derive the equilibrium strategy by solving the retrogressive path equation according to the Hamilton-Jacobi-Bellman-Isaacs(HJBI) method, which divides the pursuit-evasion process into the navigation and acceleration phases. Besides, we analyze the maximum allowable speed for the pursuer to capture the evader successfully and provide the strategy with which the evader can escape when the pursuer's speed exceeds the threshold. We further conduct comparison tests with various unilateral deviations to verify that the proposed strategy forms a Nash equilibrium.

Magnetopause properties at the dusk magnetospheric flank from global magnetohydrodynamic simulations,the kinetic Vlasov equilibrium,and in situ observations--Potential implications for SMILE

We derived the properties of the terrestrial magnetopause(MP)from two modeling approaches,one global–fluid,the other local–kinetic,and compared the results with data collected in situ by the Magnetospheric Multiscale 2(MMS2)spacecraft.We used global magnetohydrodynamic(MHD)simulations of the Earth’s magnetosphere(publicly available from the NASA-CCMC[National Aeronautics and Space Administration–Community Coordinated Modeling Center])and local Vlasov equilibrium models(based on kinetic models for tangential discontinuities)to extract spatial profiles of the plasma and field variables at the Earth’s MP.The global MHD simulations used initial solar wind conditions extracted from the OMNI database at the time epoch when the MMS2 observes the MP.The kinetic Vlasov model used asymptotic boundary conditions derived from the same in situ MMS measurements upstream or downstream of the MP.The global MHD simulations provide a three-dimensional image of the magnetosphere at the time when the MMS2 crosses the MP.The Vlasov model provides a one-dimensional local view of the MP derived from first principles of kinetic theory.The MMS2 experimental data also serve as a reference for comparing and validating the numerical simulations and modeling.We found that the MP transition layer formed in global MHD simulations was generally localized closer to the Earth(roughly by one Earth radius)from the position of the real MP observed by the MMS.We also found that the global MHD simulations overestimated the thickness of the MP transition by one order of magnitude for three analyzed variables:magnetic field,density,and tangential speed.The MP thickness derived from the local Vlasov equilibrium was consistent with observations for all three of these variables.The overestimation of density in the Vlasov equilibrium was reduced compared with the global MHD solutions.We discuss our results in the context of future SMILE(Solar wind Magnetosphere Ionosphere Link Explorer)campaigns for observing the Earth’s MP.

A STRONG CONVERGENCE THEOREM FOR QUASI-EQUILIBRIUM PROBLEMS IN BANACH SPACES

In this paper,we study an extragradient algorithm for approximating solutions of quasi-equilibrium problems in Banach spaces.We prove strong convergence of the sequence generated by the extragradient method to a solution of the quasi-equilibrium problem.

Effects of ionic liquids on the vapor-liquid equilibrium of 1,3,5-trioxane-water system at 101.3 kPa

Increasing the 1,3,5-trioxane(TOX) concentration in the equilibrated vapor phase of TOX-H_(2)O system has been recognized as a challenge for the azeotrope. Ionic liquids(ILs) were used to improve the relative volatility of TOX to H_(2)O and destroy the azeotrope in the TOX-H2O system. The vapor-liquid equilibrium of TOX-H2O system at 101.3 kPa was studied with the addition of 1-butyl-3-methylimidazolium hydrogen sulfate, 1-hexyl-3-methylimidazolium hydrogen sulfate and 1-butyl-3-methylimidazolium nitrate, respectively. The results showed that the volatility of TOX increased with the increase in IL dosage. And the volatility of water decreased with the increase in IL dosage. The relative volatility of TOX to H_(2)O was improved with the increase in ILs dosage. The azeotrope could be destroyed with an IL mole fraction of about 0.10. A non-random two-liquid(NRTL) model was successfully used to correlate the experimental data. The interaction parameters were obtained by fitting the experimental data with the model. The results indicated that a strong interaction existed between ILs and water. The strong interaction improved the volatility of TOX and inhibited the volatility of water, and then intensified the relative volatility of TOX to H_(2)O. The results showed that an ILs with strong polarity and hydrophilicity may be a potential additive to improve the TOX concentration in the equilibrated vapor phase.

Phase equilibrium data prediction and process optimizationin butadiene extraction process

In response to the lack of reliable physical parameters in the process simulation of the butadiene extraction,a large amount of phase equilibrium data were collected in the context of the actual process of butadiene production by acetonitrile.The accuracy of five prediction methods,UNIFAC(UNIQUAC Functional-group Activity Coefficients),UNIFAC-LL,UNIFAC-LBY,UNIFAC-DMD and COSMO-RS,applied to the butadiene extraction process was verified using partial phase equilibrium data.The results showed that the UNIFAC-DMD method had the highest accuracy in predicting phase equilibrium data for the missing system.COSMO-RS-predicted multiple systems showed good accuracy,and a large number of missing phase equilibrium data were estimated using the UNIFAC-DMD method and COSMO-RS method.The predicted phase equilibrium data were checked for consistency.The NRTL-RK(non-Random Two Liquid-Redlich-Kwong Equation of State)and UNIQUAC thermodynamic models were used to correlate the phase equilibrium data.Industrial device simulations were used to verify the accuracy of the thermodynamic model applied to the butadiene extraction process.The simulation results showed that the average deviations of the simulated results using the correlated thermodynamic model from the actual values were less than 2%compared to that using the commercial simulation software,Aspen Plus and its database.The average deviation was much smaller than that of the simulations using the Aspen Plus database(>10%),indicating that the obtained phase equilibrium data are highly accurate and reliable.The best phase equilibrium data and thermodynamic model parameters for butadiene extraction are provided.This improves the accuracy and reliability of the design,optimization and control of the process,and provides a basis and guarantee for developing a more environmentally friendly and economical butadiene extraction process.

Multi-Objective Equilibrium Optimizer for Feature Selection in High-Dimensional English Speech Emotion Recognition

Speech emotion recognition(SER)uses acoustic analysis to find features for emotion recognition and examines variations in voice that are caused by emotions.The number of features acquired with acoustic analysis is extremely high,so we introduce a hybrid filter-wrapper feature selection algorithm based on an improved equilibrium optimizer for constructing an emotion recognition system.The proposed algorithm implements multi-objective emotion recognition with the minimum number of selected features and maximum accuracy.First,we use the information gain and Fisher Score to sort the features extracted from signals.Then,we employ a multi-objective ranking method to evaluate these features and assign different importance to them.Features with high rankings have a large probability of being selected.Finally,we propose a repair strategy to address the problem of duplicate solutions in multi-objective feature selection,which can improve the diversity of solutions and avoid falling into local traps.Using random forest and K-nearest neighbor classifiers,four English speech emotion datasets are employed to test the proposed algorithm(MBEO)as well as other multi-objective emotion identification techniques.The results illustrate that it performs well in inverted generational distance,hypervolume,Pareto solutions,and execution time,and MBEO is appropriate for high-dimensional English SER.

Influence of joint spacing and rock characteristics on the toppling stability of cut rock slope through a simplified limit equilibrium method

Toppling failure of rock mass/soil slope is an important geological and environmental problem.Clarifying its failure mechanism under different conditions has great significance in engineering.The toppling failure of a cutting slope occurred in a hydropower station in Kyushu,Japan illustrates that the joint characteristic played a significant role in the occurrence of rock slope tipping failure.Thus,in order to consider the mechanical properties of jointed rock mass and the influence of geometric conditions,a simplified analytical approach based on the limit equilibrium method for modeling the flexural toppling of cut rock slopes is proposed to consider the influence of the mechanical properties and geometry condition of jointed rock mass.The theoretical solution is compared with the numerical solution taking Kyushu Hydropower Station in Japan as one case,and it is found that the theoretical solution obtained by the simplified analysis method is consistent with the numerical analytical solution,thus verifying the accuracy of the simplified method.Meanwhile,the Goodman-Bray approach conventionally used in engineering practice is improved according to the analytical results.The results show that the allowable slope angle may be obtained by the improved Goodman-Bray approach considering the joint spacing,the joint frictional angle and the tensile strength of rock mass together.

Magnetic diagnostics layout design for CFETR plasma equilibrium reconstruction

Plasma equilibrium reconstruction provides essential information for tokamak operation and physical analysis.An extensive and reliable set of magnetic diagnostics is required to obtain accurate plasma equilibrium.This study designs and optimizes the magnetic diagnostics layout for the reconstruction of the equilibrium of the plasma according to the scientific objectives,engineering design parameters,and limitations of the Chinese Fusion Engineering Test Reactor(CFETR).Based on the CFETR discharge simulation,magnetic measurement data are employed to reconstruct consistent plasma equilibrium parameters,and magnetic diagnostics'number and position are optimized by truncated Singular value decomposition,verifying the redundancy reliability of the magnetic diagnostics layout design.This provides a design solution for the layout of the magnetic diagnostics system required to control the plasma equilibrium of CFETR,and the developed design and optimization method can provide effective support to design magnetic diagnostics systems for future magnetic confinement fusion devices.

Intrinsic correlation between the generalized phase equilibrium condition and mechanical behaviors in hydrate-bearing sediments

The phase equilibrium and mechanical behaviors of natural gas hydrate-bearing sediment are essential for gas recovery from hydrate reservoirs.In heating closed systems,the temperature-pressure path of hydrate-bearing sediment deviates from that of pure bulk hydrate,reflecting the porous media effect in phase equilibrium.A generalized phase equilibrium equation was established for hydrate-bearing sediments,which indicates that both capillary and osmotic pressures cause the phase equilibrium curve to shift leftward on the temperature-pressure plane.In contrast to bulk hydrate,hydrate-bearing sediment always contains a certain amount of unhydrated water,which keeps phase equilibrium with the hydrate within the hydrate stability field.With changes in temperature and pressure,a portion of pore hydrate and unhydrated water may transform into each other,affecting the shear strength of hydrate-bearing sediment.A shear strength model is proposed to consider not only hydrate saturation but also the change in temperature and pressure of hydrate-bearing sediment.The model is validated by experimental data with various hydrate saturation,temperature and pressure conditions.The deformation induced by partial dissociation was studied through depressurization tests under constant effective stress.The reduction in gas pressure within the hydrate stability field indeed caused sediment deformation.The dissociation-induced deformation can be reasonably estimated as the difference in volume between hydrate-bearing and hydrate-free sediments from the compression curves.