Molecular Dynamics Simulation of Peeling a DNA Molecule on Substrate

Molecular dynamics (MD) simulations are performed to study adhesion and peeling of a short fragment of single strand DNA (ssDNA) molecule from a graphite surface. The critical peel-off force is found to depend on both the peeling angle and the elasticity of ssDNA. For the short ssDNA strand under investigation, we show that the simulation results can be explained by a continuum model of an adhesive elastic band on substrate. The analysis suggests that it is often the peak value, rather than the mean value, of adhesion energy which determines the peeling of a nanoscale material.

Evaluación de dos grupos de cerdos alimentados con dos tipos de raciones, concentrado comercial y desperdicios de cocina

El presente trabajo se realizó en la granja "Santa Rosa" propiedad de la UNA, ubicada en Sabana Grande, Managua El objetivo general del estudio fue: evaluar comparativamente el concentrado comercial y los desperdicios de cocina, sobre los indicadores técnicos del cerdo en producción. Los objetivos específicos fueron: l. Evaluar el comportamiento de las variables ganancia media diaria, ganancia por periodo, peso inicial, peso final, consumo de alimento por animal y por periodo, conversión alimenticia por animal y por periodo de dos grupos de cerdos alimentados, uno con concentrado comercial y otro con desperdicios de cocina; 2. Comparar económicamente las dietas utilizadas. El experimento se analizó en tres etapas productivas (crecimiento, desarrollo y engorde) con dos grupos de cerdos alimentados con: Concentrado comercial (T1) y Desperdicios de cocina (T2). Se utilizaron 16 cerdos Híbridos divididos en dos grupos de 8 animales (4♀ y 4♂ castrados),con peso promedio de 27.5 kg., los animales se pesaron cada 30 días. Las variables evaluadas fueron: ganancia media diaria (GMD), ganancia media por periodo (GMPP), peso inicial, peso final, consumo animal (CA), consumo por periodo (CP), conversión de alimento por animal (Convan) y por periodo (convp). Las variables PI, PF, G.MD. y G.M.P.P. se analizaron como un BCA en arreglo bifactorial considerando los factores: A: Sexo y B: Dietas. Las variables CA, CP, Convan y ConvP se analizaron como un DCA. Se realizó el ANDEVA y pruebas de separaciones de medias para todas las variables. Para relacionar las variables peso inicial con el peso final, se realizó un análisis de regresión. Se realizó un análisis económico por presupuestos parciales. La variable GMD se vio afectada (0.05 %) por la interacción. sexo*dieta, no así por el tiempo, sexo y dieta La GMPP fue afectada (0.05%) dieta y no por el tiempo, sexo y la interacción. sexo*dieta. El peso inicial se vio afectado (0.05%) por el tiempo, la dieta y la interacción sexo*dieta, y no por el sexo. El peso final se vio afectado (0.05%) por el tiempo, sexo, dieta y la interacción sexo*dieta. La Convan, ConvP, CA y CP se observan diferencias significativa pan ambos tratamientos, observándose un mejor comportamiento con el T1. El peso final se ve afectado por el peso inicial en ambos tratamientos, con r2 de 0.99 y 0.97 respectivamente. El tratamiento que presentó mayor fue el T2. Se concluye que: Los desperdicios de cocina son una alternativa de alimentación no convencional viable para los productores; tanto T1 y T2 tuvieron estadísticamente igual comportamiento GMD y GMPP, no siendo así para el peso inicial y peso final que fueron mayores al el T1; El CA, CP, Convan y ConvP fueron inferiores al el T1.De igual forma en ambos tratamientos el peso final dependió del peso inicial en un 99 y 97% respectivamente. El tratamiento que mayor Utilidad Obtuvo fue el de desperdicios de cocina. Económicamente producir un kilogramo de carne de cerdo con desperdicios de cocina es más rentable que hacerlo a partir de alimentos concentrados.

Effect of Work of Adhesion on Nanoindentation

Three adhesion contact models, JKR (Johnson-Kendall-Roberts), DMT (Derjaguin-Muller-Toporov) and MD (Maugis-Dugdale) are compared with the Hertz model in dealing with the nano-contact problems. It has been shown that the dimensionless load parameter, $\bar{P}=P/(\pi\Delta\gamma R)$, and the transition parameter, $\Lambda$, have significant influences on the contact stiffness (contact area) at micro/nano-scale and should not be ignored in shallow nanoindentation.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

A Constrained Particle Dynamics for Continuum-Particle Hybrid Method in Micro- and Nano-Fluidics

A hybrid method of continuum and particle dynamics is developed for micro- and nano-fluidics, where fluids are described by a molecular dynamics (MD) in one domain and by the Navier-Stokes (NS) equations in another domain. In order to ensure the continuity of momentum flux, the continuum and molecular dynamics in the overlap domain are coupled through a constrained particle dynamics. The constrained particle dynamics is constructed with a virtual damping force and a virtual added mass force. The sudden-start Couette flows with either non-slip or slip boundary condition are used to test the hybrid method. It is shown that the results obtained are quantitatively in agreement with the analytical solutions under the non-slip boundary conditions and the full MD simulations under the slip boundary conditions.

Size-Dependent Elastic Properties Of Ni Nanofilms By Molecular Dynamics Simulation

Size-dependent elastic properties of Ni nanofilms are investigated by molecular dynamics ( MD) simulations with embedded atom method (EAM). The surface effects are considered by calculating the surface relaxation, surface energy, and surface stress. The Young's modulus and yield stress are obtained as functions of thickness and crystallographic orientation. It is shown that the surface relaxation has important effects on the the elastic properties at nanoscale. When the surface relaxation is outward, the Young's modulus decreases with the film thickness decreasing, and vice versa. The results also show that the yield stresses of the films increase with the films becoming thinner. With the thickness of the nanofilms decreasing, the surface effects on the elastic properties become dominant.

Molecular Dynamics Simulation Of Adhesion Forces In A Dipalmitoylphosphatidylcholine Membrane

Adhesion forces of Dipalmitoylphosphatidylcholine ( DPPC) membrane in the gel phase are investigated by molecular dynamics ( MD) simulation. In the simulations, individual DPPC molecules are pulled out of DPPC membranes with different rates and we get the maximum adhesion forces of DPPC membrane. We find that the maximum adhesion forces increase with pull rate, from about 400 to 700 pN when pull rates are from 0.001 to 0.03 nm/ps. We analyze the relationship between pull rate and adhesion forces of different origins using Brownian dynamics and notice that viscosity of solvent plays an important role in adhesion forces. Then we simulate the motion of a single DPPC molecule in solvent and it elucidates that the maximum drag force is almost linear with respect to the pull rate. We use Stokes' relation to describe the motion of a single DPPC molecule and deduce the effective length of a DPPC molecule. Conformational analyses indicate that the free energy variation of a DPPC molecule inside and outside of the DPPC membrane is an essential part of adhesion energy.

Transitions Between Different Contact Models

The transitions between the different contact models which include the Hertz, Bradley, Johnson-Kendall-Roberts (JKR), Derjaguin-Muller-Toporov (DMT) and Maugis-Dugdale (MD) models are revealed by analyzing their contact pressure profiles and surface interactions. Inside the contact area, surface interaction/adhesion induces tensile contact pressure around the contact edge. Outside the contact area, whether or not to consider the surface interaction has a significant influence on the contact system equilibrium. The difference in contact pressure due to the surface interaction inside the contact area and the equilibrium influenced by the surface interaction outside the contact area are physically responsible for the different results of the different models. A systematic study on the transitions between different models is shown by analyzing the contact pressure profiles and the surface interactions both inside and outside the contact area. The definitions of contact radius and the flatness of contact surfaces are also discussed. (C) Koninklijke Brill NV, Leiden, 2008.

Molecular/Cluster Statistical Thermodynamics Methods To Simulate Quasi-Static Deformations At Finite Temperature

The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their "seamlessness" or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation. (C) 2008 Elsevier Ltd. All rights reserved.

Effect Of Load Triaxiality On Polymorphic Transitions In Zinc Oxide

Molecular dynamics (MD) simulations and first-principles calculations are carried out to analyze the stability of both newly discovered and previously known phases of ZnO under loading of various triaxialities. The analysis focuses on a graphite-like phase (FIX) and a body-centered-tetragonal phase (BCT-4) that were observed recently in [0 1 (1) over bar 0]- and [0 0 0 1]-oriented nanowires respectively under uniaxial tensile loading as well as the natural state of wurtzite (WZ) and the rocksalt (RS) phase which exists under hydrostatic pressure loading. Equilibrium critical stresses for the transformations are obtained. The WZ -> HX transformation is found to be energetically favorable above a critical tensile stress of 10 GPa in [0 1 (1) over tilde 0] nanowires. The BCT-4 phase can be stabilized at tensile stresses above 7 GPa in [0 0 0 1] nanowires. The RS phase is stable at hydrostatic pressures above 8.2 GPa. The identification and characterization of these phase transformations reveal a more extensive polymorphism of ZnO than previously known. A crystalline structure-load triaxiality map is developed to summarize the new understanding. (c) 2007 Elsevier Ltd. All rights reserved.

Surface-induced melting of metal nanoclusters

We investigate the size effect on melting of metal nanoclusters by molecular dynamics simulation and thermo dynamic theory based on Kofman's melt model. By the minimization of the free energy of metal nanoclusters with respect to the thickness of the surface liquid layer, it has been found that the nanoclusters of the same metal have the same premelting temperature T-pre = T-0 - T-0(gamma(su) - gamma(lv) - gamma(sl))/(rhoLxi) (T-0 is the melting point of bulk metal, gamma(sv) the solid-vapour interfacial free energy, gamma(sl) the liquid-vapour interfacial free energy, gamma(sl),l the solid-liquid interfacial free energy, p the density of metal, L the latent heat of bulk metal, and xi the characteristic length of surface-interface interaction) to be independent of the size of nanoclusters, so that the characteristic length of a metal can be obtained easily by T-pre, which can be obtained by experiments or molecular dynamics (MD) simulations. The premelting temperature T-pre of Cu is obtained by AID simulations, then xi is obtained. The melting point T-cm is further predicted by free energy analysis and is in good agreement with the result of our MD simulations. We also predict the maximum premelting-liquid width of Cu nanoclusters with various sizes and the critical size, below which there is no premelting.