We have used a simple ionic potential to simulate the melting of KCI pseudo-infinite crystal. Two MD simulations, one with constant Volume and the other with constant pressure condition are performed. These results are compared with the previous micro-sample simulation results. In the constant volume simulation the melting temperature increase substantially with increasing pressure. A method fo...

Body's iterative force-field computer program has been used to calculate strain energies in cyclooctanone (I). 348 MHZ 1H NMR spectra of (I) have been investigated over the temperature range of 25° to -160°C. Two conformation processes affect the 1H NMR spectrum of (I). Iterative force-field calculations on the conformations and conformational interconversion paths of ...

Ab initio molecular dynamics was used to estimate the response constant imposed strain on a short polyethylene (PE) chain and radical with removed hydrogen atom. Two independent types of simulations were run. In first case, chains strained by expanding periodic cell, restraining length but allowing internal degrees freedom reach equilibrium. From these simulations, average force computed, resul...

Mechanical forces play a key role in crucial cellular processes involving force-bearing biomolecules, as well as in novel single-molecule pulling experiments. We present an exact method that enables one to extrapolate, to low (or zero) forces, entire time-correlation functions and kinetic rate constants from the conformational dynamics either simulated numerically or measured experimentally at ...

Molecular motors operate in an environment dominated by thermal fluctuations. A molecular motor may produce an active force at the reaction site to directly move the motor forward. Alternatively a molecular motor may generate a unidirectional motion by rectifying thermal fluctuations. In this case, the chemical reaction establishes free energy barriers to block the backward fluctuations. The ef...

a new method for increasing ldr in deep drawing is application of anti-lock braking system (abs) on blank holder. in this method, instead of applying a constant force on blank and control the metal flow, the abs system holds and releases the blank several times (20 to 50 times) which results increasing ldr. this study investigates the effect of different parameters of abs on improving the condi...

Skeletal muscle can bear a high load at constant length, or shorten rapidly when the load is low. This force-velocity relationship is the primary determinant of muscle performance in vivo. Here we exploited the quasi-crystalline order of myosin II motors in muscle filaments to determine the molecular basis of this relationship by X-ray interference and mechanical measurements on intact single c...

Electron transport behaviors of single molecular junctions are very sensitive to the atomic scale molecule-metal electrode contact interfaces, which have been difficult to control. We used a modified scanning probe microscope-break junction technique (SPM-BJT) to control the dynamics of the contacts and simultaneously monitor both the conductance and force. First, by fitting the measured data i...

It is now well established that cells can sense mechanical force, but the mechanisms by which force is transduced into a biochemical signal remain poorly understood. One example is the recruitment of vinculin to reinforce initial contacts between a cell and the extracellular matrix (ECM) due to tensile force. Talin, an essential linking protein in an initial contact, contains at least one vincu...