Schrödinger

About: Schrödinger is a based out in . It is known for research contribution in the topics: Sputtering & Ion. The organization has 1621 authors who have published 2200 publications receiving 81554 citations.

Continuous monitoring of three-dimensional resin flow through a fibre preform

Abstract: A basic requirement for an accurate numerical simulation of the resin transfer moulding process is a set of exact permeability coefficients of the applied textile reinforcement. The permeabilities are usually obtained from the measurement of flow front propagation through a stack of planar fibre preforms. While measuring the in-plane flow is considered as rather simple, the detection of a flow front that moves perpendicular to the laminate plane emerges to be difficult. Therefore, the knowledge of the transverse impregnation behaviour is still sparse and transverse permeability values were determined for a very few fabrics only. The knowledge of an exact transverse permeability is important for the three-dimensional simulation of flow through thick sectioned parts and for specific RTM-related processes like resin film infusion or SCRIMP®. This paper addresses the monitoring of flow front propagation utilizing ultrasound transmission. A testing rig was developed for monitoring three-dimensional ellipsoidal impregnation, which is induced by point injection. Two multidirectional non-crimped fabrics were characterised by the three-dimensional measurement. For the determination of the transverse permeability the three-dimensional filling was emulated by a numerical flow simulation software.

Approximate solvent-accessible surface areas from tetrahedrally directed neighbor densities

Abstract: A fast analytical formula (TDND) has been derived for the calculation of approximate atomic and molecular solvent-accessible surface areas (SASA), as well as the first and second derivatives of these quantities with respect to atomic coordinates. Extending the work of Stouten et al. (Molecular Simulation, 1993, Vol. 10, pp. 97-120), as well as our own (Journal of Computational Chemistry, 1999, Vol. 20, pp. 586-596), the method makes use of a Gaussian function to calculate the neighbor density in four tetrahedral directions in three-dimensional space, sometimes twice with different orientations. SASA and first derivatives of the 2366 heavy atoms of penicillopepsin are computed in 0.13 s on an SGI R10000/194 MHz processor. When second derivatives are computed as well, the total time is 0.23 s. This is considerably faster than timings reported previously for other algorithms. Based on a parameterization set of nineteen compounds of different size (11-4346 atoms) and class (organics, proteins, DNA, and various complexes) consisting of a total 23,197 atoms, the method exhibits relative errors in the range 0.2-12.6% for total molecular surface areas and average absolute atomic surface area deviations in the range 1.7 to 3.6 A(2).