Search results for: numerical calculations

Authors: Anežka Jurčíková, Miroslav Rosmanit

Abstract:

The subject of this paper is to verify the behavior of the truss-type CHS joint which is beyond the scope of use of the EN 1993-1-8. This is performed by using the numerical modeling in program ANSYS and the analytical methods recommended in the CIDECT publication. The recommendations for numerical modeling of such types of joints as well as for evaluation of load-bearing capacity of the joint are given in this paper. The results from both analytical and numerical models are compared.

Keywords: ANSYS, CHS joints, FEM, Lattice structure

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Authors: He Chao, Zhang Lei, Liu Ran, Li Ang

Abstract:

Temperature regulating system by gaseous nitrogen is of importance to the space environment simulator, which keeps the shrouds in the temperature range from -150°C to +150°C. Liquid nitrogen spray equipment is one of the most critical parts in the temperature regulating system by gaseous nitrogen. Y type jet atomizer and internal mixing atomizer of the liquid nitrogen spray equipment are studied in this paper, 2D/3D atomizer model was established and grid division was conducted respectively by the software of Catia and ICEM. Based on the above preparation, numerical simulation on the spraying process of the atomizer by FLUENT is performed. Using air and water as the medium, comparison between the tests and numerical simulation was conducted and the results of two ways match well. Hence, it can be conclude that this atomizer model can be applied in the numerical simulation of liquid nitrogen spray equipment.

Keywords: Space environmental simulator, liquid nitrogen spray, Y type jet atomizer, internal mixing atomizer, numerical simulation, fluent.

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Authors: Marco Actis Grande, Somlak Wannarumon

Abstract:

This paper proposes the numerical simulation of the investment casting of gold jewelry. It aims to study the behavior of fluid flow during mould filling and solidification and to optimize the process parameters, which lead to predict and control casting defects such as gas porosity and shrinkage porosity. A finite difference method, computer simulation software FLOW-3D was used to simulate the jewelry casting process. The simplified model was designed for both numerical simulation and real casting production. A set of sensor acquisitions were allocated on the different positions of the wax tree of the model to detect filling times, while a set of thermocouples were allocated to detect the temperature during casting and cooling. Those detected data were applied to validate the results of the numerical simulation to the results of the real casting. The resulting comparisons signify that the numerical simulation can be used as an effective tool in investment-casting-process optimization and casting-defect prediction.

Keywords: Computer fluid dynamic, Investment casting, Jewelry, Mould filling, Simulation.

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Authors: M. Zarebnia, S. Khani

Abstract:

In this paper first, a numerical method based on quasiinterpolation for solving nonlinear Fredholm integral equations of the Hammerstein-type is presented. Then, we approximate the solution of Hammerstein integral equations by Nystrom’s method. Also, we compare the methods with some numerical examples.

Keywords: Hammerstein integral equations, quasi-interpolation, Nystrom’s method.

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Authors: Abdurrahim Dal, Tuncay Karaçay

Abstract:

Dynamics of a rotor supported by air bearings is strongly depends on the pressure distribution between the rotor and the bearing. In this study, internal pressure in air bearings is numerical and experimental analyzed for different radial clearances. Firstly the pressure distribution between rotor and bearing is modeled using Reynold's equation and this model is solved numerically. The rotor-bearing system is also modeled in four degree of freedom and it is simulated for different radial clearances. Then, in order to validate numerical results, a test rig is designed and the rotor bearing system is run under the same operational conditions. Pressure signals of left and right bearings are recorded. Internal pressure variations are compared for numerical and experimental results for different radial clearances.

Keywords: Air bearing, internal pressure, Reynold’s equation, rotor.

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Authors: Hiroto Nakashima, Toshihiro Morita, Koichiro Ohgushi

Abstract:

Laser Profiler (LP) data from aerial laser surveys have been increasingly used as topographical inputs to numerical simulations of flooding and inundation in river basins. LP data has great potential for reproducing topography, but its effective usage has not yet been fully established. In this study, flooding and inundation are simulated numerically using LP data for the Jobaru River basin of Japan’s Saga Plain. The analysis shows that the topography is reproduced satisfactorily in the computational domain with urban and agricultural areas requiring different grid sizes. A 2-D numerical simulation shows that flood flow behavior changes as grid size is varied.

Keywords: LP data, numerical simulation, topological analysis, mesh size.

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Authors: I. Razmi, N. Choupani

Abstract:

The incidence of mechanical fracture of an automobile piston rings prompted development of fracture analysis method on this case. The three rings (two compression rings and one oil ring) were smashed into several parts during the power-test (after manufacturing the engine) causing piston and liner to be damaged. The radial and oblique cracking happened on the failed piston rings. The aim of the fracture mechanics simulations presented in this paper was the calculation of particular effective fracture mechanics parameters, such as J-integrals and stress intensity factors. Crack propagation angles were calculated as well. Two-dimensional fracture analysis of the first compression ring has been developed in this paper using ABAQUS CAE6.5-1 software. Moreover, SEM fractography was developed on fracture surfaces and is discussed in this paper. Results of numerical calculations constitute the basis for further research on real object.

Keywords: Compression piston ring, Crack, Fracture mechanics, SEM fractography.

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Authors: R. A. Petre, S. E. Nichifor, A. Craifaleanu, I. Stroe

Abstract:

The relative motion of a robotic arm formed by homogeneous bars of different lengths and masses, hinged to each other is investigated. The first bar of the mechanism is articulated on a platform, considered initially fixed on the surface of the Earth, while for the second case the platform is considered to be in rotation with respect to the Earth. For both analyzed cases the motion equations are determined using the Lagrangian formalism, applied in its traditional form, valid with respect to an inertial reference system, conventionally considered as fixed. However, in the second case, a generalized form of the formalism valid with respect to a non-inertial reference frame will also be applied. The numerical calculations were performed using a MATLAB program.

Keywords: Lagrange equations, relative motion, inertial or non-inertial reference frame.

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Authors: A. M. Tahsini

Abstract:

The Spalart and Allmaras turbulence model has been implemented in a numerical code to study the compressible turbulent flows, which the system of governing equations is solved with a finite volume approach using a structured grid. The AUSM+ scheme is used to calculate the inviscid fluxes. Different benchmark problems have been computed to validate the implementation and numerical results are shown. A special Attention is paid to wall jet applications. In this study, the jet is submitted to various wall boundary conditions (adiabatic or uniform heat flux) in forced convection regime and both two-dimensional and axisymmetric wall jets are considered. The comparison between the numerical results and experimental data has given the validity of this turbulence model to study the turbulent wall jets especially in engineering applications.

Keywords: Wall Jet, Heat transfer, Numerical Simulation, Spalart-Allmaras Turbulence model.

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Authors: Hamidreza Babaali, Alireza Mojtahedi, Nasim Soori, Saba Soori

Abstract:

Hydraulic jump is one of the effective ways of energy dissipation in stilling basins that the ‎energy is highly dissipated by jumping. Adverse slope surface at the end stilling basin is ‎caused to increase energy dissipation and stability of the hydraulic jump. In this study, the adverse slope ‎has been added to end of United States Bureau of Reclamation (USBR) II stilling basin in hydraulic model of Nazloochay dam with scale 1:40, and flow simulated into stilling basin using Flow-3D ‎software. The numerical model is verified by experimental data of water depth in ‎stilling basin. Then, the parameters of water level profile, Froude Number, pressure, air ‎entrainment and turbulent dissipation investigated for discharging 300 m³/s using K-Ɛ and Re-Normalization Group (RNG) turbulence ‎models. The results showed a good agreement between numerical and experimental model‎ as ‎numerical model can be used to optimize of stilling basins.‎

Keywords: Experimental and numerical modeling, end adverse slope, flow ‎parameters, USBR II Stilling Basin.

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Authors: Wenjing Ding, Weiwei Shan, Zijuan, Wang, Chao He

Abstract:

Liquid spray heat exchanger is the critical equipment of temperature regulating system by gaseous nitrogen which realizes the environment temperature in the range of -180 ℃~+180 ℃. Liquid nitrogen is atomized into smaller liquid drops through liquid nitrogen sprayer and then contacts with gaseous nitrogen to be cooled. By adjusting the pressure of liquid nitrogen and gaseous nitrogen, the flowrate of liquid nitrogen is changed to realize the required outlet temperature of heat exchanger. The temperature accuracy of shrouds is ±1 ℃. Liquid nitrogen spray heat exchanger is simulated by CATIA, and the numerical simulation is performed by FLUENT. The comparison between the tests and numerical simulation is conducted. Moreover, the results help to improve the design of liquid nitrogen spray heat exchanger.

Keywords: Liquid nitrogen spray, temperature regulating system, heat exchanger, numerical simulation.

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Authors: Tanawat Limwathanagura, Chartree Sithananun, Teekayu Limchamroon, Thanyarat Singhanart

Abstract:

The objective of this paper is to study the analysis and testing for determining the torsional stiffness of the student formula-s space frame. From past study, the space frame for Chulalongkorn University Student Formula team used in 2011 TSAE Auto Challenge Student Formula in Thailand was designed by considering required mass and torsional stiffness based on the numerical method and experimental method. The numerical result was compared with the experimental results to verify the torsional stiffness of the space frame. It can be seen from the large error of torsional stiffness of 2011 frame that the experimental result can not verify by the numerical analysis due to the different between the numerical model and experimental setting. In this paper, the numerical analysis and experiment of the same 2011 frame model is performed by improving the model setting. The improvement of both numerical analysis and experiment are discussed to confirm that the models from both methods are same. After the frame was analyzed and tested, the results are compared to verify the torsional stiffness of the frame. It can be concluded that the improved analysis and experiments can used to verify the torsional stiffness of the space frame.

Keywords: Space Frame, Student Formula, Torsional Stiffness, TSAE Auto Challenge

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Authors: F. Lemfeld, K. Frana

Abstract:

This article deals with the numerical simulation of the floor heating convector in 3D. Presented convector can operate in two modes – cooling mode and heating mode. This initial numerical simulation is focused on cooling mode of the convector. Models with different temperature of the fins are compared and three various shapes of the fins are examined as well. The objective of the work is to predict air flow and heat transfer inside convector for further optimalization of these devices. For the numerical simulation was used commercial software Ansys Fluent.

Keywords: Cooling output, floor heating convector, numericalsimulation, optimalization.

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Authors: Marcin Sowa

Abstract:

The paper discusses the subinterval-based numerical method for fractional derivative computations. It is now referred to by its acronym – SubIval. The basis of the method is briefly recalled. The ability of the method to be applied in time stepping solvers is discussed. The possibility of implementing a time step size adaptive solver is also mentioned. The solver is tested on a transient circuit example. In order to display the accuracy of the solver – the results have been compared with those obtained by means of a semi-analytical method called gcdAlpha. The time step size adaptive solver applying SubIval has been proven to be very accurate as the results are very close to the referential solution. The solver is currently able to solve FDE (fractional differential equations) with various derivative orders for each equation and any type of source time functions.

Keywords: Numerical method, SubIval, fractional calculus, numerical solver, circuit analysis.

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Authors: Halil Snopce, Ilir Spahiu

Abstract:

In this paper is investigated a possible optimization of some linear algebra problems which can be solved by parallel processing using the special arrays called systolic arrays. In this paper are used some special types of transformations for the designing of these arrays. We show the characteristics of these arrays. The main focus is on discussing the advantages of these arrays in parallel computation of matrix product, with special approach to the designing of systolic array for matrix multiplication. Multiplication of large matrices requires a lot of computational time and its complexity is O(n3 ). There are developed many algorithms (both sequential and parallel) with the purpose of minimizing the time of calculations. Systolic arrays are good suited for this purpose. In this paper we show that using an appropriate transformation implicates in finding more optimal arrays for doing the calculations of this type.

Keywords: Data dependences, matrix multiplication, systolicarray, transformation matrix.

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Authors: Moussa Hamdan, Abdulati Abdullah

Abstract:

This paper presents an investigation of the fabrication of the optical devices in terms of their characteristics based on the use of the electromagnetic waves. Planar waveguides are used to examine the field modes (bound modes) and the parameters required for this structure. The modifications are conducted on surface plasmons based waveguides. Simple symmetric dielectric slab structure is used and analyzed in terms of transverse electric mode (TE-Mode) and transverse magnetic mode (TM-Mode. The paper presents mathematical and numerical solutions for solving simple symmetric plasmons and provides simulations of surface plasmons for field confinement. Asymmetric TM-mode calculations for dielectric surface plasmons are also provided.

Keywords: Surface plasmons, optical waveguides, semiconductor lasers, refractive index, slab dialectical.

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Authors: Mário C. Ricci

Abstract:

A known iterative computational procedure is used for internal normal ball loads calculation in statically loaded single-row, angular-contact ball bearings, subjected to a known thrust load, which is applied in the inner ring at the geometric bearing center line. Numerical aspects of the iterative procedure are discussed. Numerical examples results for a 218 angular-contact ball bearing have been compared with those from the literature. Twenty figures are presented showing the geometrical features, the behavior of the convergence variables and the following parameters as functions of the thrust load: normal ball loads, contact angle, distance between curvature centers, and normal ball and axial deflections between the raceways.

Keywords: Ball, Bearing, Static, Load, Iterative, Numerical, Method.

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Authors: Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco

Abstract:

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.

Keywords: Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.

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Authors: M. Babaeipour, M. Vejdanihemmat

Abstract:

Optical properties of bulk and thin film of 1H-CaAlSi for two directions (1,0,0) and (0,0,1) were studied. The calculations are carried out by Density Functional Theory (DFT) method using full potential. GGA approximation was used to calculate exchange-correlation energy. The calculations are performed by WIEN2k package. The results showed that the absorption edge is shifted backward 0.82eV in the thin film than the bulk for both directions. The static values of the real part of dielectric function for four cases were obtained. The static values of the refractive index for four cases are calculated too. The reflectivity graphs have shown an intensive difference between the reflectivity of the thin film and the bulk in the ultraviolet region.

Keywords: 1H-CaAlSi, absorption, bulk, optical, thin film.

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Authors: M. A. Talha, M. Osman Gani, M. Ferdows

Abstract:

This paper focuses on the study of two dimensional magnetohydrodynamic (MHD) steady incompressible viscous Williamson nanofluid with exponential internal heat generation containing gyrotactic microorganism over a stretching sheet. The governing equations and auxiliary conditions are reduced to a set of non-linear coupled differential equations with the appropriate boundary conditions using similarity transformation. The transformed equations are solved numerically through spectral relaxation method. The influences of various parameters such as Williamson parameter γ, power constant λ, Prandtl number P_r, magnetic field parameter M, Peclet number P_e, Lewis number Le, Bioconvection Lewis number Lb, Brownian motion parameter Nb, thermophoresis parameter Nt, and bioconvection constant σ are studied to obtain the momentum, heat, mass and microorganism distributions. Moment, heat, mass and gyrotactic microorganism profiles are explored through graphs and tables. We computed the heat transfer rate, mass flux rate and the density number of the motile microorganism near the surface. Our numerical results are in better agreement in comparison with existing calculations. The Residual error of our obtained solutions is determined in order to see the convergence rate against iteration. Faster convergence is achieved when internal heat generation is absent. The effect of magnetic parameter M decreases the momentum boundary layer thickness but increases the thermal boundary layer thickness. It is apparent that bioconvection Lewis number and bioconvection parameter has a pronounced effect on microorganism boundary. Increasing brownian motion parameter and Lewis number decreases the thermal boundary layer. Furthermore, magnetic field parameter and thermophoresis parameter has an induced effect on concentration profiles.

Keywords: Convection flow, internal heat generation, similarity, spectral method, numerical analysis, Williamson nanofluid.

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Authors: M. Abdulkawi, Z. K. Eshkuvatov, N. M. A. Nik Long

Abstract:

This manuscript presents a method for the numerical solution of the Cauchy type singular integral equations of the first kind, over a finite segment which is bounded at the end points of the finite segment. The Chebyshev polynomials of the second kind with the corresponding weight function have been used to approximate the density function. The force function is approximated by using the Chebyshev polynomials of the first kind. It is shown that the numerical solution of characteristic singular integral equation is identical with the exact solution, when the force function is a cubic function. Moreover, it also shown that this numerical method gives exact solution for other singular integral equations with degenerate kernels.

Keywords: Singular integral equations, Cauchy kernel, Chebyshev polynomials, interpolation.

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Authors: Ghasem Abbasnejad, Soheil Zarkandi, Misagh Imani

Abstract:

In this article the homotopy continuation method (HCM) to solve the forward kinematic problem of the 3-PRS parallel manipulator is used. Since there are many difficulties in solving the system of nonlinear equations in kinematics of manipulators, the numerical solutions like Newton-Raphson are inevitably used. When dealing with any numerical solution, there are two troublesome problems. One is that good initial guesses are not easy to detect and another is related to whether the used method will converge to useful solutions. Results of this paper reveal that the homotopy continuation method can alleviate the drawbacks of traditional numerical techniques.

Keywords: Forward kinematics, Homotopy continuationmethod, Parallel manipulators, Rotation matrix

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Authors: A. Abdalla, A. Kaltayev

Abstract:

The ultimate goal of this article is to develop a robust and accurate numerical method for solving hyperbolic conservation laws in one and two dimensions. A hybrid numerical method, coupling a cheap fourth order total variation diminishing (TVD) scheme [1] for smooth region and a Robust seventh-order weighted non-oscillatory (WENO) scheme [2] near discontinuities, is considered. High order multi-resolution analysis is used to detect the high gradients regions of the numerical solution in order to capture the shocks with the WENO scheme, while the smooth regions are computed with fourth order total variation diminishing (TVD). For time integration, we use the third order TVD Runge-Kutta scheme. The accuracy of the resulting hybrid high order scheme is comparable with these of WENO, but with significant decrease of the CPU cost. Numerical demonstrates that the proposed scheme is comparable to the high order WENO scheme and superior to the fourth order TVD scheme. Our scheme has the added advantage of simplicity and computational efficiency. Numerical tests are presented which show the robustness and effectiveness of the proposed scheme.

Keywords: WENO scheme, TVD schemes, smoothness indicators, multi-resolution.

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Authors: M. Adamski, J. Cwiklak

Abstract:

The contemporary battlefield creates a demand for more costly and highly advanced munitions. Training personnel responsible for operations as well as immediate execution of combat tasks which engage real asset is unrealistic and economically not feasible. Owing to a wide array of exploited simulators and various types of imitators, it is possible to reduce the costs. One of the effective elements of training, which can be applied in the training of all service branches, is imitator of aerial targets. This research serves as an introduction to the commencement of design analysis over a real aerial target imitator. Within the project, the basic aerodynamic calculations were made, which enabled to determine its geometry, design layout, performance as well as mass balance of individual components. The conducted calculations of the parameters of flight characteristics come closer to the real performance of such Unmanned Aerial Vehicles.

Keywords: Aerial target, aerodynamics, imitator, performance.

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Authors: K. Boualem, T. Yahiaoui, A. Azzi

Abstract:

Numerical investigations are performed to analyze the flow behavior over NACA0015 and to evaluate the efficiency of synthetic jet as active control device. The second objective of this work is to investigate the influence of momentum coefficient of synthetic jet on the flow behaviour. The unsteady Reynolds-averaged Navier-Stokes equations of the turbulent flow are solved using, k-ω SST provided by ANSYS CFX-CFD code. The model presented in this paper is a comprehensive representation of the information found in the literature. Comparison of obtained numerical flow parameters with the experimental ones shows that the adopted computational procedure reflects nearly the real flow nature. Also, numerical results state that use of synthetic jets devices has positive effects on the flow separation, and thus, aerodynamic performance improvement of NACA0015 airfoil. It can also be observed that the use of synthetic jet increases the lift coefficient about 13.3% and reduces the drag coefficient about 52.7%.

Keywords: Active control, CFD, NACA airfoil, synthetic jet.

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Authors: A. Junaid, M. A. Z. Raja, I. M. Qureshi

Abstract:

An evolutionary computing technique for solving initial value problems in Ordinary Differential Equations is proposed in this paper. Neural network is used as a universal approximator while the adaptive parameters of neural networks are optimized by genetic algorithm. The solution is achieved on the continuous grid of time instead of discrete as in other numerical techniques. The comparison is carried out with classical numerical techniques and the solution is found with a uniform accuracy of MSE ≈ 10-9 .

Keywords: Neural networks, Unsupervised learning, Evolutionary computing, Numerical methods, Fitness evaluation function.

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Authors: Shishen Xie

Abstract:

In this article two algorithms, one based on variation iteration method and the other on Adomian's decomposition method, are developed to find the numerical solution of an initial value problem involving the non linear integro differantial equation where R is a nonlinear operator that contains partial derivatives with respect to x. Special cases of the integro-differential equation are solved using the algorithms. The numerical solutions are compared with analytical solutions. The results show that these two methods are efficient and accurate with only two or three iterations

Keywords: variation iteration method, decomposition method, nonlinear integro-differential equations

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Authors: Chantawan Noisri, Robert Harold Buchanan Exell

Abstract:

A simple model for studying convectional lifting processes in the tropics is described in this paper with some tests of the model in dry air. The model consists of the density equation, the wind equation, the vertical velocity equation, and the temperature equation. The model domain is two-dimensional with length 100 km and height 17.5 km. Plan for experiments to investigate the effects of the heating surface, the deep convection approximation and the treatment of velocities at the boundaries are discussed. Equations for the simplified treatment of moisture in the atmosphere in future numerical experiments are also given.

Keywords: Numerical weather prediction, Finite differences, Convection lifting.

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Authors: Soyoon Bak, Sunyoung Bu, Philsu Kim

Abstract:

In this paper, a backward semi-Lagrangian scheme combined with the second-order backward difference formula is designed to calculate the numerical solutions of nonlinear advection-diffusion equations. The primary aims of this paper are to remove any iteration process and to get an efficient algorithm with the convergence order of accuracy 2 in time. In order to achieve these objects, we use the second-order central finite difference and the B-spline approximations of degree 2 and 3 in order to approximate the diffusion term and the spatial discretization, respectively. For the temporal discretization, the second order backward difference formula is applied. To calculate the numerical solution of the starting point of the characteristic curves, we use the error correction methodology developed by the authors recently. The proposed algorithm turns out to be completely iteration free, which resolves the main weakness of the conventional backward semi-Lagrangian method. Also, the adaptability of the proposed method is indicated by numerical simulations for Burgers’ equations. Throughout these numerical simulations, it is shown that the numerical results is in good agreement with the analytic solution and the present scheme offer better accuracy in comparison with other existing numerical schemes.

Keywords: Semi-Lagrangian method, Iteration free method, Nonlinear advection-diffusion equation.

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Authors: Dhananjay C. Joshi, Jung-Hsin Lin

Abstract:

Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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